2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

C30H31F4NO2 — CID 71451038

IUPAC2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H31F4NO2/c1-3-25(29(36)37)22-8-13-26(27(18-22)20-4-9-23(10-5-20)30(32,33)34)28(21-6-11-24(31)12-7-21)35-16-14-19(2)15-17-35/h4-13,18-19,25,28H,3,14-17H2,1-2H3,(H,36,37)
InChIKeySCVSEVKGJVMYFN-UHFFFAOYSA-N
MW513.58 g/mol
LogP7.91
Rot. Bonds7

About 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (PubChem CID 71451038) has the molecular formula C30H31F4NO2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
PubChem CID71451038
Molecular FormulaC30H31F4NO2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C30H31F4NO2/c1-3-25(29(36)37)22-8-13-26(27(18-22)20-4-9-23(10-5-20)30(32,33)34)28(21-6-11-24(31)12-7-21)35-16-14-19(2)15-17-35/h4-13,18-19,25,28H,3,14-17H2,1-2H3,(H,36,37)
InChIKeySCVSEVKGJVMYFN-UHFFFAOYSA-N
XLogP7.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (CID 71451038) is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCC(C)CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The InChIKey is SCVSEVKGJVMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4NO2/c1-3-25(29(36)37)22-8-13-26(27(18-22)20-4-9-23(10-5-20)30(32,33)34)28(21-6-11-24(31)12-7-21)35-16-14-19(2)15-17-35/h4-13,18-19,25,28H,3,14-17H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid has a molecular weight of 513.58 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 71451038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).