2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C24H21ClF3N3O3S — CID 3340127

IUPAC2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C24H21ClF3N3O3S/c25-17-6-2-1-5-16(17)13-21(32)31-11-9-15(10-12-31)23-30-19(14-35-23)22(33)29-18-7-3-4-8-20(18)34-24(26,27)28/h1-8,14-15H,9-13H2,(H,29,33)
InChIKeyDCTHUSABEPBGCO-UHFFFAOYSA-N
MW523.96 g/mol
LogP5.90
Rot. Bonds6

About 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3340127) has the molecular formula C24H21ClF3N3O3S and a molecular weight of 523.96 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID3340127
Molecular FormulaC24H21ClF3N3O3S
Molecular Weight523.96 g/mol
Exact Mass523.09
IUPAC Name2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C24H21ClF3N3O3S/c25-17-6-2-1-5-16(17)13-21(32)31-11-9-15(10-12-31)23-30-19(14-35-23)22(33)29-18-7-3-4-8-20(18)34-24(26,27)28/h1-8,14-15H,9-13H2,(H,29,33)
InChIKeyDCTHUSABEPBGCO-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 3340127) is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1OC(F)(F)F)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DCTHUSABEPBGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3S/c25-17-6-2-1-5-16(17)13-21(32)31-11-9-15(10-12-31)23-30-19(14-35-23)22(33)29-18-7-3-4-8-20(18)34-24(26,27)28/h1-8,14-15H,9-13H2,(H,29,33).
What are the key properties of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.96 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3340127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).