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

C28H39F3N4OS — CID 59209656

IUPAC2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1
InChIInChI=1S/C28H39F3N4OS/c1-3-5-8-20(4-2)18-34-15-11-21(12-16-34)27-33-24(19-37-27)26(36)32-23-17-22(28(29,30)31)9-10-25(23)35-13-6-7-14-35/h9-10,17,19-21H,3-8,11-16,18H2,1-2H3,(H,32,36)
InChIKeyKGDUWLOGHTWWTG-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.41
Rot. Bonds10

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

2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59209656) has the molecular formula C28H39F3N4OS and a molecular weight of 536.71 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID59209656
Molecular FormulaC28H39F3N4OS
Molecular Weight536.71 g/mol
Exact Mass536.28
IUPAC Name2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCCCCC(CC)CN1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1
InChIInChI=1S/C28H39F3N4OS/c1-3-5-8-20(4-2)18-34-15-11-21(12-16-34)27-33-24(19-37-27)26(36)32-23-17-22(28(29,30)31)9-10-25(23)35-13-6-7-14-35/h9-10,17,19-21H,3-8,11-16,18H2,1-2H3,(H,32,36)
InChIKeyKGDUWLOGHTWWTG-UHFFFAOYSA-N
XLogP7.41
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.41
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
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
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71026093
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-(2-ethylhexyl)piperidin-4-yl]-N-[2-(4-fluorophenyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209602
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210285
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
2-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 59209656) is 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is CCCCC(CC)CN1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1.
What is the InChIKey of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KGDUWLOGHTWWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4OS/c1-3-5-8-20(4-2)18-34-15-11-21(12-16-34)27-33-24(19-37-27)26(36)32-23-17-22(28(29,30)31)9-10-25(23)35-13-6-7-14-35/h9-10,17,19-21H,3-8,11-16,18H2,1-2H3,(H,32,36).
What are the key properties of 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 536.71 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59209656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).