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

C22H22ClF3N2O3 — CID 46883032

IUPAC3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O3/c23-17-6-8-18(9-7-17)27-20(31)28-13-1-11-21(14-28,12-10-19(29)30)15-2-4-16(5-3-15)22(24,25)26/h2-9H,1,10-14H2,(H,27,31)(H,29,30)
InChIKeyTVNCLEMLTQVHDY-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.79
Rot. Bonds5

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

3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (PubChem CID 46883032) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
PubChem CID46883032
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H22ClF3N2O3/c23-17-6-8-18(9-7-17)27-20(31)28-13-1-11-21(14-28,12-10-19(29)30)15-2-4-16(5-3-15)22(24,25)26/h2-9H,1,10-14H2,(H,27,31)(H,29,30)
InChIKeyTVNCLEMLTQVHDY-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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Related Compounds

3-(3-amino-3-oxopropyl)-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 46882951
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 42646198
3-[1-(4-chlorophenyl)cyclopropyl]propanoic acid
CID 66685624
1-[(4-chlorophenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 134794060
ethyl 3-[(1-benzylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 59438066
1-N'-(4-chlorophenyl)-1-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982590
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
(3R)-3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 51944575
N-(4-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 2795947
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
N-(4-chlorophenyl)-1-ethyl-2-oxo-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 134070508

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (CID 46883032) is 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1(c2ccc(C(F)(F)F)cc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The InChIKey is TVNCLEMLTQVHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O3/c23-17-6-8-18(9-7-17)27-20(31)28-13-1-11-21(14-28,12-10-19(29)30)15-2-4-16(5-3-15)22(24,25)26/h2-9H,1,10-14H2,(H,27,31)(H,29,30).
What are the key properties of 3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
3-[1-[(4-chlorophenyl)carbamoyl]-3-[4-(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-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 46883032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).