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

C29H22F20N4O2S — CID 89090241

IUPAC2-[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
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C29H22F20N4O2S/c30-21(31,24(35,29(47,48)49)25(36,37)23(26(38,39)40,27(41,42)43)28(44,45)46)20(55)53-9-5-13(6-10-53)19-51-16(12-56-19)18(54)50-15-11-14(22(32,33)34)3-4-17(15)52-7-1-2-8-52/h3-4,11-13H,1-2,5-10H2,(H,50,54)
InChIKeyQRJSUUXHXSEYED-UHFFFAOYSA-N
MW870.55 g/mol
LogP9.93
Rot. Bonds8

About 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

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 (PubChem CID 89090241) has the molecular formula C29H22F20N4O2S and a molecular weight of 870.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID89090241
Molecular FormulaC29H22F20N4O2S
Molecular Weight870.55 g/mol
Exact Mass870.11
IUPAC Name2-[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
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2)n1
InChIInChI=1S/C29H22F20N4O2S/c30-21(31,24(35,29(47,48)49)25(36,37)23(26(38,39)40,27(41,42)43)28(44,45)46)20(55)53-9-5-13(6-10-53)19-51-16(12-56-19)18(54)50-15-11-14(22(32,33)34)3-4-17(15)52-7-1-2-8-52/h3-4,11-13H,1-2,5-10H2,(H,50,54)
InChIKeyQRJSUUXHXSEYED-UHFFFAOYSA-N
XLogP9.93
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.55
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-[1-(ethylcarbamoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209198
2-(1-propylpiperidin-4-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209691
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-(5-hydroxypentyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59210289
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-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560
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-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71026093
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-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209656
N-[2-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 151283957

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1csc(C2CCN(C(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC2)n1.
What is the InChIKey of 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?
The InChIKey is QRJSUUXHXSEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F20N4O2S/c30-21(31,24(35,29(47,48)49)25(36,37)23(26(38,39)40,27(41,42)43)28(44,45)46)20(55)53-9-5-13(6-10-53)19-51-16(12-56-19)18(54)50-15-11-14(22(32,33)34)3-4-17(15)52-7-1-2-8-52/h3-4,11-13H,1-2,5-10H2,(H,50,54).
What are the key properties of 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?
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 has a molecular weight of 870.55 g/mol, XLogP of 9.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89090241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).