2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C26H27ClF3NO2 — CID 71462342

IUPAC2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#C[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27ClF3NO2/c1-17(2)3-12-23(19-6-10-22(27)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(28,29)30/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/t18-,23-,24+/m1/s1
InChIKeyRRRYGZCMUCUCIY-QFWMQHCXSA-N
MW477.95 g/mol
LogP6.99
Rot. Bonds5

About 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 71462342) has the molecular formula C26H27ClF3NO2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID71462342
Molecular FormulaC26H27ClF3NO2
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)C#C[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27ClF3NO2/c1-17(2)3-12-23(19-6-10-22(27)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(28,29)30/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/t18-,23-,24+/m1/s1
InChIKeyRRRYGZCMUCUCIY-QFWMQHCXSA-N
XLogP6.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
(2S,4R)-1-((1R)-1-(4-Chlorophenyl)-4-methylpentyl)-2-(4-(trifluoromethyl)phenyl)piperidine-4-acetic acid
CID 57987388
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
2-[(2R,4S)-1-[(1R)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71453450
2-[1-[4-Methyl-1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71456954
2-[(2S,4R)-1-[(Z,1R)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71456955
2-[4-[(4-Chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 71458195
2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458821
2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458822
2-[(2S,4R)-1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71462341
methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 71449806
methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 134820877

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 71462342) is 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is CC(C)C#C[C@H](c1ccc(Cl)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is RRRYGZCMUCUCIY-QFWMQHCXSA-N. The full InChI is InChI=1S/C26H27ClF3NO2/c1-17(2)3-12-23(19-6-10-22(27)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(28,29)30/h4-11,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/t18-,23-,24+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 477.95 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 71462342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).