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

C26H29ClF3NO2 — CID 71458822

IUPAC2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-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/C26H29ClF3NO2/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/h3-12,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/b12-3-/t18-,23-,24+/m0/s1
InChIKeyQKNOOOPWQYWKGA-WJXDRLTPSA-N
MW479.97 g/mol
LogP7.54
Rot. Bonds7

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

2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 71458822) has the molecular formula C26H29ClF3NO2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID71458822
Molecular FormulaC26H29ClF3NO2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-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/C26H29ClF3NO2/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/h3-12,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/b12-3-/t18-,23-,24+/m0/s1
InChIKeyQKNOOOPWQYWKGA-WJXDRLTPSA-N
XLogP7.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 71458822) is 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-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-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is QKNOOOPWQYWKGA-WJXDRLTPSA-N. The full InChI is InChI=1S/C26H29ClF3NO2/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/h3-12,17-18,23-24H,13-16H2,1-2H3,(H,32,33)/b12-3-/t18-,23-,24+/m0/s1.
What are the key properties of 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 479.97 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 71458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).