N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide

C22H20F3N3OS — CID 162658119

IUPACN-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C22H20F3N3OS/c23-18-8-14(9-19(24)21(18)25)10-28-7-1-2-16(11-28)22(29)27-17-5-3-15(4-6-17)20-12-30-13-26-20/h3-6,8-9,12-13,16H,1-2,7,10-11H2,(H,27,29)
InChIKeyDGSMGWKJQQHBAZ-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.08
Rot. Bonds5

About N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide

N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 162658119) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide
PubChem CID162658119
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC NameN-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C22H20F3N3OS/c23-18-8-14(9-19(24)21(18)25)10-28-7-1-2-16(11-28)22(29)27-17-5-3-15(4-6-17)20-12-30-13-26-20/h3-6,8-9,12-13,16H,1-2,7,10-11H2,(H,27,29)
InChIKeyDGSMGWKJQQHBAZ-UHFFFAOYSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide 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 N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide (CID 162658119) is N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide is O=C(Nc1ccc(-c2cscn2)cc1)C1CCCN(Cc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DGSMGWKJQQHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c23-18-8-14(9-19(24)21(18)25)10-28-7-1-2-16(11-28)22(29)27-17-5-3-15(4-6-17)20-12-30-13-26-20/h3-6,8-9,12-13,16H,1-2,7,10-11H2,(H,27,29).
What are the key properties of N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide?
N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,4,5-trifluorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 162658119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).