2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

C29H36F3NO2 — CID 89105416

IUPAC2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3NO2/c1-4-5-21-7-9-23(10-8-21)26(15-6-20(2)3)33-17-16-22(19-28(34)35)18-27(33)24-11-13-25(14-12-24)29(30,31)32/h4,7-14,20,22,26-27H,1,5-6,15-19H2,2-3H3,(H,34,35)/t22-,26-,27?/m1/s1
InChIKeyBKGOAJDPJUFPBM-KQKPCWFXSA-N
MW487.61 g/mol
LogP7.84
Rot. Bonds10

About 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid

2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (PubChem CID 89105416) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
PubChem CID89105416
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
SMILESC=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H36F3NO2/c1-4-5-21-7-9-23(10-8-21)26(15-6-20(2)3)33-17-16-22(19-28(34)35)18-27(33)24-11-13-25(14-12-24)29(30,31)32/h4,7-14,20,22,26-27H,1,5-6,15-19H2,2-3H3,(H,34,35)/t22-,26-,27?/m1/s1
InChIKeyBKGOAJDPJUFPBM-KQKPCWFXSA-N
XLogP7.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.84
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-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid (CID 89105416) is 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is C=CCc1ccc([C@@H](CCC(C)C)N2CC[C@@H](CC(=O)O)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
The InChIKey is BKGOAJDPJUFPBM-KQKPCWFXSA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-4-5-21-7-9-23(10-8-21)26(15-6-20(2)3)33-17-16-22(19-28(34)35)18-27(33)24-11-13-25(14-12-24)29(30,31)32/h4,7-14,20,22,26-27H,1,5-6,15-19H2,2-3H3,(H,34,35)/t22-,26-,27?/m1/s1.
What are the key properties of 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid?
2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid has a molecular weight of 487.61 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-[(1R)-4-methyl-1-(4-prop-2-enylphenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 89105416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).