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

C26H30ClF3N2O3 — CID 162612047

IUPAC4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30ClF3N2O3/c1-3-17-8-10-20(27)13-21(17)15(2)32-23-11-9-19(12-22(23)26(28,29)30)24(33)31-14-16-4-6-18(7-5-16)25(34)35/h8-13,15-16,18,32H,3-7,14H2,1-2H3,(H,31,33)(H,34,35)/t15-,16?,18?/m0/s1
InChIKeyXLJJPLDDRLZCFQ-HJOIGYKYSA-N
MW510.98 g/mol
LogP6.72
Rot. Bonds8

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

4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 162612047) has the molecular formula C26H30ClF3N2O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID162612047
Molecular FormulaC26H30ClF3N2O3
Molecular Weight510.98 g/mol
Exact Mass510.19
IUPAC Name4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30ClF3N2O3/c1-3-17-8-10-20(27)13-21(17)15(2)32-23-11-9-19(12-22(23)26(28,29)30)24(33)31-14-16-4-6-18(7-5-16)25(34)35/h8-13,15-16,18,32H,3-7,14H2,1-2H3,(H,31,33)(H,34,35)/t15-,16?,18?/m0/s1
InChIKeyXLJJPLDDRLZCFQ-HJOIGYKYSA-N
XLogP6.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.72
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-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517098
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-[[[4-[[(1S)-1-(2-chloro-5-fluorophenyl)ethyl]amino]-3-methylbenzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138505060
4-[[[5-chloro-6-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138517001
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
3-chloro-4-[1-(5-chloro-2-ethylphenyl)ethylamino]benzaldehyde;2-[4-(methylaminomethyl)cyclohexyl]ethanol
CID 142549848
4-[1-(5-chloro-2-methoxyphenyl)ethylamino]-3-ethylbenzoic acid
CID 138505128
1-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908250
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 508771
4-[[[4-[[(1S)-1-(5-cyano-2-methoxyphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methylidene]cyclohexane-1-carboxylic acid
CID 142549804
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144626

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 162612047) is 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCc1ccc(Cl)cc1[C@H](C)Nc1ccc(C(=O)NCC2CCC(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XLJJPLDDRLZCFQ-HJOIGYKYSA-N. The full InChI is InChI=1S/C26H30ClF3N2O3/c1-3-17-8-10-20(27)13-21(17)15(2)32-23-11-9-19(12-22(23)26(28,29)30)24(33)31-14-16-4-6-18(7-5-16)25(34)35/h8-13,15-16,18,32H,3-7,14H2,1-2H3,(H,31,33)(H,34,35)/t15-,16?,18?/m0/s1.
What are the key properties of 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 510.98 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[(1S)-1-(5-chloro-2-ethylphenyl)ethyl]amino]-3-(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162612047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).