2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C29H28F5NO2 — CID 71451039

IUPAC2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)c(F)c2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F5NO2/c1-17-11-13-35(14-12-17)27(21-6-10-25(30)26(31)16-21)23-9-5-20(18(2)28(36)37)15-24(23)19-3-7-22(8-4-19)29(32,33)34/h3-10,15-18,27H,11-14H2,1-2H3,(H,36,37)
InChIKeyOLYIUSRYRGMOQO-UHFFFAOYSA-N
MW517.54 g/mol
LogP7.66
Rot. Bonds6

About 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71451039) has the molecular formula C29H28F5NO2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71451039
Molecular FormulaC29H28F5NO2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)c(F)c2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H28F5NO2/c1-17-11-13-35(14-12-17)27(21-6-10-25(30)26(31)16-21)23-9-5-20(18(2)28(36)37)15-24(23)19-3-7-22(8-4-19)29(32,33)34/h3-10,15-18,27H,11-14H2,1-2H3,(H,36,37)
InChIKeyOLYIUSRYRGMOQO-UHFFFAOYSA-N
XLogP7.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71451039) is 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC1CCN(C(c2ccc(F)c(F)c2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is OLYIUSRYRGMOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5NO2/c1-17-11-13-35(14-12-17)27(21-6-10-25(30)26(31)16-21)23-9-5-20(18(2)28(36)37)15-24(23)19-3-7-22(8-4-19)29(32,33)34/h3-10,15-18,27H,11-14H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 517.54 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-difluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71451039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).