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

C25H24F3N7O3S — CID 58366694

IUPACmethyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C25H24F3N7O3S/c1-14-5-6-16(22(36)30-18-8-15(12-34(2)3)7-17(10-18)25(26,27)28)9-20(14)35-13-19(32-33-35)21-11-29-23(39-21)31-24(37)38-4/h5-11,13H,12H2,1-4H3,(H,30,36)(H,29,31,37)
InChIKeyKWNZKQFICJILNF-UHFFFAOYSA-N
MW559.57 g/mol
LogP5.21
Rot. Bonds7

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

methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 58366694) has the molecular formula C25H24F3N7O3S and a molecular weight of 559.57 g/mol. Its IUPAC name is methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID58366694
Molecular FormulaC25H24F3N7O3S
Molecular Weight559.57 g/mol
Exact Mass559.16
IUPAC Namemethyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C25H24F3N7O3S/c1-14-5-6-16(22(36)30-18-8-15(12-34(2)3)7-17(10-18)25(26,27)28)9-20(14)35-13-19(32-33-35)21-11-29-23(39-21)31-24(37)38-4/h5-11,13H,12H2,1-4H3,(H,30,36)(H,29,31,37)
InChIKeyKWNZKQFICJILNF-UHFFFAOYSA-N
XLogP5.21
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 58366694) is methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is KWNZKQFICJILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3S/c1-14-5-6-16(22(36)30-18-8-15(12-34(2)3)7-17(10-18)25(26,27)28)9-20(14)35-13-19(32-33-35)21-11-29-23(39-21)31-24(37)38-4/h5-11,13H,12H2,1-4H3,(H,30,36)(H,29,31,37).
What are the key properties of methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 559.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 58366694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).