methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C26H25F3N6O3S — CID 58366489

About methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366489) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 58366489
• Molecular Formula: C26H25F3N6O3S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
• InChI: InChI=1S/C26H25F3N6O3S/c1-15-5-6-16(10-22(36)18-7-17(13-34(2)3)8-19(11-18)26(27,28)29)9-21(15)35-14-20(32-33-35)23-12-30-24(39-23)31-25(37)38-4/h5-9,11-12,14H,10,13H2,1-4H3,(H,30,31,37)
• InChIKey: CTGNRLHHYZCPHJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366489) is methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.

What is the InChIKey of methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is CTGNRLHHYZCPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-15-5-6-16(10-22(36)18-7-17(13-34(2)3)8-19(11-18)26(27,28)29)9-21(15)35-14-20(32-33-35)23-12-30-24(39-23)31-25(37)38-4/h5-9,11-12,14H,10,13H2,1-4H3,(H,30,31,37).

What are the key properties of methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 558.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[1-[5-[2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).