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

C24H25ClF4N2O3 — CID 138517098

IUPAC4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F)c1cc(F)ccc1Cl
InChIInChI=1S/C24H25ClF4N2O3/c1-13(18-11-17(26)7-8-20(18)25)31-21-9-6-16(10-19(21)24(27,28)29)22(32)30-12-14-2-4-15(5-3-14)23(33)34/h6-11,13-15,31H,2-5,12H2,1H3,(H,30,32)(H,33,34)/t13-,14?,15?/m0/s1
InChIKeySGUAWNDHXLSZDB-NFOMZHRRSA-N
MW500.92 g/mol
LogP6.29
Rot. Bonds7

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

4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138517098) has the molecular formula C24H25ClF4N2O3 and a molecular weight of 500.92 g/mol. Its IUPAC name is 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID138517098
Molecular FormulaC24H25ClF4N2O3
Molecular Weight500.92 g/mol
Exact Mass500.15
IUPAC Name4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F)c1cc(F)ccc1Cl
InChIInChI=1S/C24H25ClF4N2O3/c1-13(18-11-17(26)7-8-20(18)25)31-21-9-6-16(10-19(21)24(27,28)29)22(32)30-12-14-2-4-15(5-3-14)23(33)34/h6-11,13-15,31H,2-5,12H2,1H3,(H,30,32)(H,33,34)/t13-,14?,15?/m0/s1
InChIKeySGUAWNDHXLSZDB-NFOMZHRRSA-N
XLogP6.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505060
4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 162612047
4-[[[4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505269
4-[[[4-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-3-cyanobenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517099
4-[[[5-chloro-6-[[1-(5-fluoro-2-methoxyphenyl)-2-methoxyethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505190
4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517001
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079192
4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
CID 142549804
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505235
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138517098) is 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is C[C@H](Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F)c1cc(F)ccc1Cl.
What is the InChIKey of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SGUAWNDHXLSZDB-NFOMZHRRSA-N. The full InChI is InChI=1S/C24H25ClF4N2O3/c1-13(18-11-17(26)7-8-20(18)25)31-21-9-6-16(10-19(21)24(27,28)29)22(32)30-12-14-2-4-15(5-3-14)23(33)34/h6-11,13-15,31H,2-5,12H2,1H3,(H,30,32)(H,33,34)/t13-,14?,15?/m0/s1.
What are the key properties of 4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 500.92 g/mol, XLogP of 6.29, 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-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138517098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).