3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid

C19H16ClF2NO3S — CID 121364084

IUPAC3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(SC2CCC(C(=O)O)C2)c1
InChIInChI=1S/C19H16ClF2NO3S/c20-14-9-12(3-6-15(14)21)23-18(24)10-2-5-16(22)17(8-10)27-13-4-1-11(7-13)19(25)26/h2-3,5-6,8-9,11,13H,1,4,7H2,(H,23,24)(H,25,26)
InChIKeyWFIVVPVBVLATIL-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.22
Rot. Bonds5

About 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid (PubChem CID 121364084) has the molecular formula C19H16ClF2NO3S and a molecular weight of 411.86 g/mol. Its IUPAC name is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
PubChem CID121364084
Molecular FormulaC19H16ClF2NO3S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Name3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(SC2CCC(C(=O)O)C2)c1
InChIInChI=1S/C19H16ClF2NO3S/c20-14-9-12(3-6-15(14)21)23-18(24)10-2-5-16(22)17(8-10)27-13-4-1-11(7-13)19(25)26/h2-3,5-6,8-9,11,13H,1,4,7H2,(H,23,24)(H,25,26)
InChIKeyWFIVVPVBVLATIL-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
CID 163810770
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121370723
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
4-chloro-3-(4-hydroxy-5-methylcycloheptyl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane
CID 145366742

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid (CID 121364084) is 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(SC2CCC(C(=O)O)C2)c1.
What is the InChIKey of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is WFIVVPVBVLATIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO3S/c20-14-9-12(3-6-15(14)21)23-18(24)10-2-5-16(22)17(8-10)27-13-4-1-11(7-13)19(25)26/h2-3,5-6,8-9,11,13H,1,4,7H2,(H,23,24)(H,25,26).
What are the key properties of 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid?
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 411.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 121364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).