methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C25H22F3N3O4S — CID 3839268

IUPACmethyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H22F3N3O4S/c1-35-24(34)16-5-4-6-17(13-16)29-21(32)20-14-36-22(30-20)15-9-11-31(12-10-15)23(33)18-7-2-3-8-19(18)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,29,32)
InChIKeyPQDJGKRWGWFHLQ-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.22
Rot. Bonds5

About methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 3839268) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID3839268
Molecular FormulaC25H22F3N3O4S
Molecular Weight517.53 g/mol
Exact Mass517.13
IUPAC Namemethyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H22F3N3O4S/c1-35-24(34)16-5-4-6-17(13-16)29-21(32)20-14-36-22(30-20)15-9-11-31(12-10-15)23(33)18-7-2-3-8-19(18)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,29,32)
InChIKeyPQDJGKRWGWFHLQ-UHFFFAOYSA-N
XLogP5.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3338809
N-(5-chloro-2-methoxyphenyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3386938
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3559119
N-(4-methyl-1,3-oxazol-2-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 74228486
methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 3557172
N-(2,3-dihydro-1H-inden-1-yl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3350550
[4-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 3715646
2-[1-(4-propan-2-yloxybenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3689654
N-(3,3-diphenylpropyl)-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3755464
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5100531
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5014907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 3839268) is methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)n2)c1.
What is the InChIKey of methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is PQDJGKRWGWFHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4S/c1-35-24(34)16-5-4-6-17(13-16)29-21(32)20-14-36-22(30-20)15-9-11-31(12-10-15)23(33)18-7-2-3-8-19(18)25(26,27)28/h2-8,13-15H,9-12H2,1H3,(H,29,32).
What are the key properties of methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 517.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3839268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).