1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid

C17H21F3N2O3 — CID 122012013

IUPAC1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1C(CC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21F3N2O3/c1-11-4-2-3-5-13(11)14(10-17(18,19)20)21-16(25)22-8-6-12(7-9-22)15(23)24/h2-5,12,14H,6-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyUIDPUNQXXHOPCO-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.49
Rot. Bonds4

About 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid

1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122012013) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122012013
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1C(CC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21F3N2O3/c1-11-4-2-3-5-13(11)14(10-17(18,19)20)21-16(25)22-8-6-12(7-9-22)15(23)24/h2-5,12,14H,6-10H2,1H3,(H,21,25)(H,23,24)
InChIKeyUIDPUNQXXHOPCO-UHFFFAOYSA-N
XLogP3.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid (CID 122012013) is 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid is Cc1ccccc1C(CC(F)(F)F)NC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is UIDPUNQXXHOPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11-4-2-3-5-13(11)14(10-17(18,19)20)21-16(25)22-8-6-12(7-9-22)15(23)24/h2-5,12,14H,6-10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122012013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).