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Chemistry

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Also known as: Chembl157105, 2-([[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino]carbonyl)cyclopent-1-ene-1-carboxylic acid, 2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic acid, Schembl249081, Bdbm15343, Db07975
Molecular Formula
C20H14F5NO4
Molecular Weight
427.3  g/mol
InChI Key
VTGXLCZUWFYELR-UHFFFAOYSA-N

ILB
1 2D Structure

ILB

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
2.1.2 InChI
InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)
2.1.3 InChI Key
VTGXLCZUWFYELR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(=C(C1)C(=O)O)C(=O)NC2=C(C=C(C=C2F)C3=CC(=CC=C3)OC(F)(F)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Chembl157105

2. 2-([[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino]carbonyl)cyclopent-1-ene-1-carboxylic Acid

3. 2-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopent-1-ene-1-carboxylic Acid

4. Schembl249081

5. Bdbm15343

6. Db07975

7. Q27097205

8. 2-[3,5-difluoro-3'-(trifluoromethoxy)-4-biphenylylcarbamoyl]-1-cyclopentene-1-carboxylic Acid

9. 2-{[3,5-difluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopent-1-ene-1-carboxylic Acid

10. Ilb

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 427.3 g/mol
Molecular Formula C20H14F5NO4
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass427.08429874 g/mol
Monoisotopic Mass427.08429874 g/mol
Topological Polar Surface Area75.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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