methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate

C20H23F3N4O4S — CID 145486045

IUPACmethyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)sc1CO
InChIInChI=1S/C20H23F3N4O4S/c1-31-17(29)16-15(11-28)32-18(25-16)26-19(30)27-8-6-12(7-9-27)10-24-14-5-3-2-4-13(14)20(21,22)23/h2-5,12,24,28H,6-11H2,1H3,(H,25,26,30)
InChIKeyNKPRLCGYFVIMME-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.80
Rot. Bonds6

About methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 145486045) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID145486045
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Namemethyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)sc1CO
InChIInChI=1S/C20H23F3N4O4S/c1-31-17(29)16-15(11-28)32-18(25-16)26-19(30)27-8-6-12(7-9-27)10-24-14-5-3-2-4-13(14)20(21,22)23/h2-5,12,24,28H,6-11H2,1H3,(H,25,26,30)
InChIKeyNKPRLCGYFVIMME-UHFFFAOYSA-N
XLogP3.80
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
3-(cyclopropylmethoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 121197684
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300
N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 55209485
(3S)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 25052480
(3S)-N-[5-(3-hydroxypropyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxamide
CID 145485995
4-[(2-phenylimidazol-1-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90494539
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
4-(triazol-2-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121165130
1-(4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109014417
4-pyrimidin-2-yloxy-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 90558855
methyl 1-methyl-3-[[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]amino]pyrazole-5-carboxylate
CID 166273049

Frequently Asked Questions

What is the IUPAC name of methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 145486045) is methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)sc1CO.
What is the InChIKey of methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is NKPRLCGYFVIMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-31-17(29)16-15(11-28)32-18(25-16)26-19(30)27-8-6-12(7-9-27)10-24-14-5-3-2-4-13(14)20(21,22)23/h2-5,12,24,28H,6-11H2,1H3,(H,25,26,30).
What are the key properties of methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).