2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid

C25H30F3NO2 — CID 70924559

IUPAC2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
SMILESCCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H30F3NO2/c1-3-4-22(19-9-11-21(12-10-19)25(26,27)28)29-14-13-18(16-24(30)31)15-23(29)20-7-5-17(2)6-8-20/h5-12,18,22-23H,3-4,13-16H2,1-2H3,(H,30,31)/t18-,22-,23+/m1/s1
InChIKeySZKMEFSMTUZCOZ-YSZBQJHXSA-N
MW433.51 g/mol
LogP6.78
Rot. Bonds7

About 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid

2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid (PubChem CID 70924559) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
PubChem CID70924559
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
SMILESCCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C25H30F3NO2/c1-3-4-22(19-9-11-21(12-10-19)25(26,27)28)29-14-13-18(16-24(30)31)15-23(29)20-7-5-17(2)6-8-20/h5-12,18,22-23H,3-4,13-16H2,1-2H3,(H,30,31)/t18-,22-,23+/m1/s1
InChIKeySZKMEFSMTUZCOZ-YSZBQJHXSA-N
XLogP6.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid (CID 70924559) is 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid is CCC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid?
The InChIKey is SZKMEFSMTUZCOZ-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-3-4-22(19-9-11-21(12-10-19)25(26,27)28)29-14-13-18(16-24(30)31)15-23(29)20-7-5-17(2)6-8-20/h5-12,18,22-23H,3-4,13-16H2,1-2H3,(H,30,31)/t18-,22-,23+/m1/s1.
What are the key properties of 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid?
2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70924559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).