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

C31H33F4NO2 — CID 71460060

IUPAC2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C(=O)O)C(C)C)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F4NO2/c1-19(2)28(30(37)38)23-8-13-26(27(18-23)21-4-9-24(10-5-21)31(33,34)35)29(22-6-11-25(32)12-7-22)36-16-14-20(3)15-17-36/h4-13,18-20,28-29H,14-17H2,1-3H3,(H,37,38)
InChIKeyDDBDJFUQIPVLQO-UHFFFAOYSA-N
MW527.60 g/mol
LogP8.16
Rot. Bonds7

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

2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid (PubChem CID 71460060) has the molecular formula C31H33F4NO2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
PubChem CID71460060
Molecular FormulaC31H33F4NO2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid
SMILESCC1CCN(C(c2ccc(F)cc2)c2ccc(C(C(=O)O)C(C)C)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C31H33F4NO2/c1-19(2)28(30(37)38)23-8-13-26(27(18-23)21-4-9-24(10-5-21)31(33,34)35)29(22-6-11-25(32)12-7-22)36-16-14-20(3)15-17-36/h4-13,18-20,28-29H,14-17H2,1-3H3,(H,37,38)
InChIKeyDDBDJFUQIPVLQO-UHFFFAOYSA-N
XLogP8.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 58.16
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]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid (CID 71460060) is 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid is CC1CCN(C(c2ccc(F)cc2)c2ccc(C(C(=O)O)C(C)C)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
The InChIKey is DDBDJFUQIPVLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO2/c1-19(2)28(30(37)38)23-8-13-26(27(18-23)21-4-9-24(10-5-21)31(33,34)35)29(22-6-11-25(32)12-7-22)36-16-14-20(3)15-17-36/h4-13,18-20,28-29H,14-17H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid?
2-[4-[(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutanoic acid has a molecular weight of 527.60 g/mol, XLogP of 8.16, 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]-3-methylbutanoic acid is sourced from PubChem (CID 71460060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).