2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride

C23H32ClF6NO2 — CID 53345985

IUPAC2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
SMILESCC(C)CCN(CCC(F)(F)F)[C@H]1CC[C@H](CC(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H31F6NO2.ClH/c1-15(2)9-11-30(12-10-22(24,25)26)20-8-3-16(14-21(31)32)13-19(20)17-4-6-18(7-5-17)23(27,28)29;/h4-7,15-16,19-20H,3,8-14H2,1-2H3,(H,31,32);1H/t16-,19+,20-;/m0./s1
InChIKeyATEHDFZAMLNXQN-YUGQWJPYSA-N
MW503.96 g/mol
LogP7.15
Rot. Bonds9

About 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride

2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride (PubChem CID 53345985) has the molecular formula C23H32ClF6NO2 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
PubChem CID53345985
Molecular FormulaC23H32ClF6NO2
Molecular Weight503.96 g/mol
Exact Mass503.20
IUPAC Name2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
SMILESCC(C)CCN(CCC(F)(F)F)[C@H]1CC[C@H](CC(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H31F6NO2.ClH/c1-15(2)9-11-30(12-10-22(24,25)26)20-8-3-16(14-21(31)32)13-19(20)17-4-6-18(7-5-17)23(27,28)29;/h4-7,15-16,19-20H,3,8-14H2,1-2H3,(H,31,32);1H/t16-,19+,20-;/m0./s1
InChIKeyATEHDFZAMLNXQN-YUGQWJPYSA-N
XLogP7.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
CID 53345988
2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346091
2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344777
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
2-[(1R,3S,4R)-4-[(1-fluorocyclohexyl)methyl-[(2-fluoro-6-methoxyphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53345228
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(1R,3S,4R)-4-(15-azadispiro[5.1.58.36]hexadecan-15-yl)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 67362419
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride?
The IUPAC name of 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride (CID 53345985) is 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride is CC(C)CCN(CCC(F)(F)F)[C@H]1CC[C@H](CC(=O)O)C[C@@H]1c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride?
The InChIKey is ATEHDFZAMLNXQN-YUGQWJPYSA-N. The full InChI is InChI=1S/C23H31F6NO2.ClH/c1-15(2)9-11-30(12-10-22(24,25)26)20-8-3-16(14-21(31)32)13-19(20)17-4-6-18(7-5-17)23(27,28)29;/h4-7,15-16,19-20H,3,8-14H2,1-2H3,(H,31,32);1H/t16-,19+,20-;/m0./s1.
What are the key properties of 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride?
2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride has a molecular weight of 503.96 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride is sourced from PubChem (CID 53345985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).