4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

C24H28ClFN2O3 — CID 138505060

IUPAC4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1N[C@@H](C)c1cc(F)ccc1Cl
InChIInChI=1S/C24H28ClFN2O3/c1-14-11-18(23(29)27-13-16-3-5-17(6-4-16)24(30)31)7-10-22(14)28-15(2)20-12-19(26)8-9-21(20)25/h7-12,15-17,28H,3-6,13H2,1-2H3,(H,27,29)(H,30,31)/t15-,16?,17?/m0/s1
InChIKeyWWONIMIOOINPJJ-GTPINHCMSA-N
MW446.95 g/mol
LogP5.58
Rot. Bonds7

About 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138505060) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138505060
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1N[C@@H](C)c1cc(F)ccc1Cl
InChIInChI=1S/C24H28ClFN2O3/c1-14-11-18(23(29)27-13-16-3-5-17(6-4-16)24(30)31)7-10-22(14)28-15(2)20-12-19(26)8-9-21(20)25/h7-12,15-17,28H,3-6,13H2,1-2H3,(H,27,29)(H,30,31)/t15-,16?,17?/m0/s1
InChIKeyWWONIMIOOINPJJ-GTPINHCMSA-N
XLogP5.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138505060) is 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(C(=O)NCC2CCC(C(=O)O)CC2)ccc1N[C@@H](C)c1cc(F)ccc1Cl.
What is the InChIKey of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WWONIMIOOINPJJ-GTPINHCMSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-14-11-18(23(29)27-13-16-3-5-17(6-4-16)24(30)31)7-10-22(14)28-15(2)20-12-19(26)8-9-21(20)25/h7-12,15-17,28H,3-6,13H2,1-2H3,(H,27,29)(H,30,31)/t15-,16?,17?/m0/s1.
What are the key properties of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 446.95 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138505060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).