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

C29H29F4NO2 — CID 53493001

IUPAC(2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
InChIKeyONYWALXTZFPKAS-XHCCPWGMSA-N
MW499.55 g/mol
LogP7.52
Rot. Bonds6

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

(2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 53493001) has the molecular formula C29H29F4NO2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID53493001
Molecular FormulaC29H29F4NO2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1
InChIKeyONYWALXTZFPKAS-XHCCPWGMSA-N
XLogP7.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 53493001) is (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is ONYWALXTZFPKAS-XHCCPWGMSA-N. The full InChI is InChI=1S/C29H29F4NO2/c1-18-13-15-34(16-14-18)27(21-5-10-24(30)11-6-21)25-12-7-22(19(2)28(35)36)17-26(25)20-3-8-23(9-4-20)29(31,32)33/h3-12,17-19,27H,13-16H2,1-2H3,(H,35,36)/t19-,27-/m1/s1.
What are the key properties of (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
(2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 499.55 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(R)-(4-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 53493001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).