3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

C22H22ClF3N2O3 — CID 46882987

IUPAC3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O3/c23-15-6-8-16(9-7-15)27-20(31)28-13-3-11-21(14-28,12-10-19(29)30)17-4-1-2-5-18(17)22(24,25)26/h1-2,4-9H,3,10-14H2,(H,27,31)(H,29,30)
InChIKeyWAFKWVRPHCVAGK-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.79
Rot. Bonds5

About 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (PubChem CID 46882987) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
PubChem CID46882987
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O3/c23-15-6-8-16(9-7-15)27-20(31)28-13-3-11-21(14-28,12-10-19(29)30)17-4-1-2-5-18(17)22(24,25)26/h1-2,4-9H,3,10-14H2,(H,27,31)(H,29,30)
InChIKeyWAFKWVRPHCVAGK-UHFFFAOYSA-N
XLogP5.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (CID 46882987) is 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1(c2ccccc2C(F)(F)F)CCCN(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The InChIKey is WAFKWVRPHCVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3/c23-15-6-8-16(9-7-15)27-20(31)28-13-3-11-21(14-28,12-10-19(29)30)17-4-1-2-5-18(17)22(24,25)26/h1-2,4-9H,3,10-14H2,(H,27,31)(H,29,30).
What are the key properties of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid has a molecular weight of 454.88 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)carbamoyl]-3-[2-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 46882987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).