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

C31H27F4N3O3S — CID 59208614

IUPAC2-[1-[3-(3-fluorophenyl)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)CCc3cccc(F)c3)CC2)n1
InChIInChI=1S/C31H27F4N3O3S/c32-23-5-3-4-20(18-23)8-13-28(39)38-16-14-22(15-17-38)30-37-27(19-42-30)29(40)36-26-7-2-1-6-25(26)21-9-11-24(12-10-21)41-31(33,34)35/h1-7,9-12,18-19,22H,8,13-17H2,(H,36,40)
InChIKeyDKBRYLGGTKLDLH-UHFFFAOYSA-N
MW597.63 g/mol
LogP7.44
Rot. Bonds8

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

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208614) has the molecular formula C31H27F4N3O3S and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59208614
Molecular FormulaC31H27F4N3O3S
Molecular Weight597.63 g/mol
Exact Mass597.17
IUPAC Name2-[1-[3-(3-fluorophenyl)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)CCc3cccc(F)c3)CC2)n1
InChIInChI=1S/C31H27F4N3O3S/c32-23-5-3-4-20(18-23)8-13-28(39)38-16-14-22(15-17-38)30-37-27(19-42-30)29(40)36-26-7-2-1-6-25(26)21-9-11-24(12-10-21)41-31(33,34)35/h1-7,9-12,18-19,22H,8,13-17H2,(H,36,40)
InChIKeyDKBRYLGGTKLDLH-UHFFFAOYSA-N
XLogP7.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59208614) is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[3-(3-fluorophenyl)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)CCc3cccc(F)c3)CC2)n1.
What is the InChIKey of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DKBRYLGGTKLDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N3O3S/c32-23-5-3-4-20(18-23)8-13-28(39)38-16-14-22(15-17-38)30-37-27(19-42-30)29(40)36-26-7-2-1-6-25(26)21-9-11-24(12-10-21)41-31(33,34)35/h1-7,9-12,18-19,22H,8,13-17H2,(H,36,40).
What are the key properties of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).