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

C31H27ClF3N3O3S — CID 59209286

IUPAC2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(OC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3ccccc3Cl)CC2)n1
InChIInChI=1S/C31H27ClF3N3O3S/c32-25-7-3-1-5-21(25)11-14-28(39)38-17-15-22(16-18-38)30-37-27(19-42-30)29(40)36-26-8-4-2-6-24(26)20-9-12-23(13-10-20)41-31(33,34)35/h1-10,12-13,19,22H,11,14-18H2,(H,36,40)
InChIKeyZXXGONWCUVBNKQ-UHFFFAOYSA-N
MW614.09 g/mol
LogP7.95
Rot. Bonds8

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

2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59209286) has the molecular formula C31H27ClF3N3O3S and a molecular weight of 614.09 g/mol. Its IUPAC name is 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59209286
Molecular FormulaC31H27ClF3N3O3S
Molecular Weight614.09 g/mol
Exact Mass613.14
IUPAC Name2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1-c1ccc(OC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3ccccc3Cl)CC2)n1
InChIInChI=1S/C31H27ClF3N3O3S/c32-25-7-3-1-5-21(25)11-14-28(39)38-17-15-22(16-18-38)30-37-27(19-42-30)29(40)36-26-8-4-2-6-24(26)20-9-12-23(13-10-20)41-31(33,34)35/h1-10,12-13,19,22H,11,14-18H2,(H,36,40)
InChIKeyZXXGONWCUVBNKQ-UHFFFAOYSA-N
XLogP7.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59209286) is 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1-c1ccc(OC(F)(F)F)cc1)c1csc(C2CCN(C(=O)CCc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZXXGONWCUVBNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N3O3S/c32-25-7-3-1-5-21(25)11-14-28(39)38-17-15-22(16-18-38)30-37-27(19-42-30)29(40)36-26-8-4-2-6-24(26)20-9-12-23(13-10-20)41-31(33,34)35/h1-10,12-13,19,22H,11,14-18H2,(H,36,40).
What are the key properties of 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 614.09 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).