4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C23H19F3N4OS — CID 140718337

IUPAC4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILES[C-]#[N+]c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H19F3N4OS/c1-27-21-19(15-5-3-2-4-6-15)29-20(32-21)16-11-13-30(14-12-16)22(31)28-18-9-7-17(8-10-18)23(24,25)26/h2-10,16H,11-14H2,(H,28,31)
InChIKeyBKKMQYWNVGOIRR-UHFFFAOYSA-N
MW456.49 g/mol
LogP6.79
Rot. Bonds3

About 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 140718337) has the molecular formula C23H19F3N4OS and a molecular weight of 456.49 g/mol. Its IUPAC name is 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID140718337
Molecular FormulaC23H19F3N4OS
Molecular Weight456.49 g/mol
Exact Mass456.12
IUPAC Name4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILES[C-]#[N+]c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccccc1
InChIInChI=1S/C23H19F3N4OS/c1-27-21-19(15-5-3-2-4-6-15)29-20(32-21)16-11-13-30(14-12-16)22(31)28-18-9-7-17(8-10-18)23(24,25)26/h2-10,16H,11-14H2,(H,28,31)
InChIKeyBKKMQYWNVGOIRR-UHFFFAOYSA-N
XLogP6.79
TPSA49.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121349399
ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
CID 130434240
4-fluoro-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121349382
4-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-4-hydroxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121349369
ethyl 2-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 130434235
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4183406
2-(4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 175374032
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278
4-phthalazin-1-yloxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90560454
4-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 27869090
4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 3703846
ethyl 6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]pyridine-3-carboxylate
CID 135126252

Frequently Asked Questions

What is the IUPAC name of 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 140718337) is 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is [C-]#[N+]c1sc(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1-c1ccccc1.
What is the InChIKey of 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is BKKMQYWNVGOIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4OS/c1-27-21-19(15-5-3-2-4-6-15)29-20(32-21)16-11-13-30(14-12-16)22(31)28-18-9-7-17(8-10-18)23(24,25)26/h2-10,16H,11-14H2,(H,28,31).
What are the key properties of 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-4-phenyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 140718337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).