2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C31H31F3N4OS — CID 71026093

IUPAC2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(Cc3ccc4ccccc4c3)CC2)n1
InChIInChI=1S/C31H31F3N4OS/c32-31(33,34)25-9-10-28(38-13-3-4-14-38)26(18-25)35-29(39)27-20-40-30(36-27)23-11-15-37(16-12-23)19-21-7-8-22-5-1-2-6-24(22)17-21/h1-2,5-10,17-18,20,23H,3-4,11-16,19H2,(H,35,39)
InChIKeyZHBYSRBGWMDSNZ-UHFFFAOYSA-N
MW564.68 g/mol
LogP7.55
Rot. Bonds6

About 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 71026093) has the molecular formula C31H31F3N4OS and a molecular weight of 564.68 g/mol. Its IUPAC name is 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID71026093
Molecular FormulaC31H31F3N4OS
Molecular Weight564.68 g/mol
Exact Mass564.22
IUPAC Name2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(Cc3ccc4ccccc4c3)CC2)n1
InChIInChI=1S/C31H31F3N4OS/c32-31(33,34)25-9-10-28(38-13-3-4-14-38)26(18-25)35-29(39)27-20-40-30(36-27)23-11-15-37(16-12-23)19-21-7-8-22-5-1-2-6-24(22)17-21/h1-2,5-10,17-18,20,23H,3-4,11-16,19H2,(H,35,39)
InChIKeyZHBYSRBGWMDSNZ-UHFFFAOYSA-N
XLogP7.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-propylpiperidin-4-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209691
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59210289
2-[1-(ethylcarbamoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209198
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209656
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208943
2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59208978
2-[1-[3-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 91177516
2-[1-[2,2,3,4,4,6,6,6-octafluoro-3,5,5-tris(trifluoromethyl)hexanoyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 89090241
ethyl 2-[[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 59210325
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560
N-(2-morpholin-4-ylphenyl)-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208629

Frequently Asked Questions

What is the IUPAC name of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 71026093) is 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(Cc3ccc4ccccc4c3)CC2)n1.
What is the InChIKey of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZHBYSRBGWMDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4OS/c32-31(33,34)25-9-10-28(38-13-3-4-14-38)26(18-25)35-29(39)27-20-40-30(36-27)23-11-15-37(16-12-23)19-21-7-8-22-5-1-2-6-24(22)17-21/h1-2,5-10,17-18,20,23H,3-4,11-16,19H2,(H,35,39).
What are the key properties of 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71026093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).