N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide

C19H17F3N4O2 — CID 9471169

IUPACN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-13(14-3-7-16(8-4-14)26-12-23-11-24-26)25(2)18(27)15-5-9-17(10-6-15)28-19(20,21)22/h3-13H,1-2H3/t13-/m0/s1
InChIKeyLLSCNVYWTAOLMU-ZDUSSCGKSA-N
MW390.37 g/mol
LogP4.00
Rot. Bonds5

About N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide

N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 9471169) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID9471169
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC NameN-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17F3N4O2/c1-13(14-3-7-16(8-4-14)26-12-23-11-24-26)25(2)18(27)15-5-9-17(10-6-15)28-19(20,21)22/h3-13H,1-2H3/t13-/m0/s1
InChIKeyLLSCNVYWTAOLMU-ZDUSSCGKSA-N
XLogP4.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 26129920
2-methylpropanoic acid;1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 161225794
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 8820388
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079
N-methyl-4-(pyridin-3-ylmethoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46587409

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide (CID 9471169) is N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is LLSCNVYWTAOLMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-13(14-3-7-16(8-4-14)26-12-23-11-24-26)25(2)18(27)15-5-9-17(10-6-15)28-19(20,21)22/h3-13H,1-2H3/t13-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide?
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 390.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 9471169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).