methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

C25H29F3N4O4S — CID 59208943

IUPACmethyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1
InChIInChI=1S/C25H29F3N4O4S/c1-36-22(34)7-6-21(33)32-12-8-16(9-13-32)24-30-19(15-37-24)23(35)29-18-14-17(25(26,27)28)4-5-20(18)31-10-2-3-11-31/h4-5,14-16H,2-3,6-13H2,1H3,(H,29,35)
InChIKeyJTXVVBDBJSBXOK-UHFFFAOYSA-N
MW538.59 g/mol
LogP4.67
Rot. Bonds7

About methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate

methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate (PubChem CID 59208943) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
PubChem CID59208943
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Namemethyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1
InChIInChI=1S/C25H29F3N4O4S/c1-36-22(34)7-6-21(33)32-12-8-16(9-13-32)24-30-19(15-37-24)23(35)29-18-14-17(25(26,27)28)4-5-20(18)31-10-2-3-11-31/h4-5,14-16H,2-3,6-13H2,1H3,(H,29,35)
InChIKeyJTXVVBDBJSBXOK-UHFFFAOYSA-N
XLogP4.67
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(ethylcarbamoyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209198
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-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209872
2-(1-propylpiperidin-4-yl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209691
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-(5-hydroxypentyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59210289
2-[1-(2-methylbutylcarbamothioyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209560
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-(naphthalen-2-ylmethyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 71026093
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 59209656
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The IUPAC name of 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) is methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is COC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)cs2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
The InChIKey is JTXVVBDBJSBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-36-22(34)7-6-21(33)32-12-8-16(9-13-32)24-30-19(15-37-24)23(35)29-18-14-17(25(26,27)28)4-5-20(18)31-10-2-3-11-31/h4-5,14-16H,2-3,6-13H2,1H3,(H,29,35).
What are the key properties of methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate?
methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate has a molecular weight of 538.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate is sourced from PubChem (CID 59208943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).