2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C20H14F5NO4 — CID 10342449

IUPAC2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIInChI=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)
InChIKeyVTGXLCZUWFYELR-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.03
Rot. Bonds5

About 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 10342449) has the molecular formula C20H14F5NO4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID10342449
Molecular FormulaC20H14F5NO4
Molecular Weight427.33 g/mol
Exact Mass427.08
IUPAC Name2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1
InChIInChI=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)
InChIKeyVTGXLCZUWFYELR-UHFFFAOYSA-N
XLogP5.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9820008
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CID 9547914
2-{[2,3,5,6-Tetrafluoro-4-(2-methoxyphenyl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
CID 10454174
2-[[2,3,5,6-Tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 10457096
2-(3,5-Difluoro-2''-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 21084669
2-(3,3''-Dimethoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 21084721
2-(3,5-Difluoro-2'',4''-dimethoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 21084734
2-(3''-Ethoxy-3,5-difluoro-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 21084752
2-(3-Fluoro-3''-methoxy-biphenyl-4-ylcarbamoyl)-5-hydroxy-cyclopent-1-enecarboxylic acid
CID 22042531
2-(3-Fluoro-3''-hydroxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 44369749
2-(3,5-Difluoro-3''-methoxy-biphenyl-4-ylcarbamoyl)-cyclopent-1-enecarboxylic acid
CID 44403236
4-[[2,3,5,6-Tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]-2,5-dihydrothiophene-3-carboxylic acid
CID 44403251

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 10342449) is 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)CCC1.
What is the InChIKey of 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is VTGXLCZUWFYELR-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 427.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 10342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).