4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid

C22H23F2NO3S — CID 121370711

IUPAC4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(F)c(SC3CCC(C)(C(=O)O)CC3)c2)ccc1F
InChIInChI=1S/C22H23F2NO3S/c1-13-11-15(4-6-17(13)23)25-20(26)14-3-5-18(24)19(12-14)29-16-7-9-22(2,10-8-16)21(27)28/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGFMJGOUBJDHRMX-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.65
Rot. Bonds5

About 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid

4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121370711) has the molecular formula C22H23F2NO3S and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
PubChem CID121370711
Molecular FormulaC22H23F2NO3S
Molecular Weight419.49 g/mol
Exact Mass419.14
IUPAC Name4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
SMILESCc1cc(NC(=O)c2ccc(F)c(SC3CCC(C)(C(=O)O)CC3)c2)ccc1F
InChIInChI=1S/C22H23F2NO3S/c1-13-11-15(4-6-17(13)23)25-20(26)14-3-5-18(24)19(12-14)29-16-7-9-22(2,10-8-16)21(27)28/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGFMJGOUBJDHRMX-UHFFFAOYSA-N
XLogP5.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
N-(3,4-difluorophenyl)-4-fluoro-3-(1-methylcyclobutyl)sulfanylbenzamide
CID 145095071
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
2-[3-[2-fluoro-5-[(4-fluoro-3-hydroxyphenyl)carbamoyl]phenyl]sulfanylcyclopentyl]acetic acid
CID 163810770
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
[4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]phenyl]carbamic acid
CID 137353520
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
N-(4-fluoro-3-methylphenyl)-3-hydroxy-4-iodobenzamide
CID 104628285
3-amino-4-bromo-N-(4-fluoro-3-methylphenyl)benzamide
CID 55118828

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid (CID 121370711) is 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid is Cc1cc(NC(=O)c2ccc(F)c(SC3CCC(C)(C(=O)O)CC3)c2)ccc1F.
What is the InChIKey of 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is GFMJGOUBJDHRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3S/c1-13-11-15(4-6-17(13)23)25-20(26)14-3-5-18(24)19(12-14)29-16-7-9-22(2,10-8-16)21(27)28/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid?
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121370711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).