2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid

C20H19F2NO4S — CID 163810770

IUPAC2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
SMILESO=C(O)CC1CCC(Sc2cc(C(=O)Nc3ccc(F)c(O)c3)ccc2F)C1
InChIInChI=1S/C20H19F2NO4S/c21-15-6-3-13(10-17(15)24)23-20(27)12-2-5-16(22)18(9-12)28-14-4-1-11(7-14)8-19(25)26/h2-3,5-6,9-11,14,24H,1,4,7-8H2,(H,23,27)(H,25,26)
InChIKeyNNALZVBFWHVXEN-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.66
Rot. Bonds6

About 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid

2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid (PubChem CID 163810770) has the molecular formula C20H19F2NO4S and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
PubChem CID163810770
Molecular FormulaC20H19F2NO4S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
SMILESO=C(O)CC1CCC(Sc2cc(C(=O)Nc3ccc(F)c(O)c3)ccc2F)C1
InChIInChI=1S/C20H19F2NO4S/c21-15-6-3-13(10-17(15)24)23-20(27)12-2-5-16(22)18(9-12)28-14-4-1-11(7-14)8-19(25)26/h2-3,5-6,9-11,14,24H,1,4,7-8H2,(H,23,27)(H,25,26)
InChIKeyNNALZVBFWHVXEN-UHFFFAOYSA-N
XLogP4.66
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
4-chloro-3-[(3R)-3-hydroxycyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide;ethane;propane
CID 145366626
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
3-(4-hydroxycyclohexyl)sulfanyl-4-propyl-N-(3,4,5-trifluorophenyl)benzamide
CID 121391213
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
N-(3,4-difluorophenyl)-4-fluoro-3-(1-methylcyclobutyl)sulfanylbenzamide
CID 145095071
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid?
The IUPAC name of 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid (CID 163810770) is 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid?
The canonical SMILES for 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid is O=C(O)CC1CCC(Sc2cc(C(=O)Nc3ccc(F)c(O)c3)ccc2F)C1.
What is the InChIKey of 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid?
The InChIKey is NNALZVBFWHVXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4S/c21-15-6-3-13(10-17(15)24)23-20(27)12-2-5-16(22)18(9-12)28-14-4-1-11(7-14)8-19(25)26/h2-3,5-6,9-11,14,24H,1,4,7-8H2,(H,23,27)(H,25,26).
What are the key properties of 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid?
2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid has a molecular weight of 407.44 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid is sourced from PubChem (CID 163810770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).