3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C17H15F3N6O — CID 135195146

IUPAC3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N6O/c1-10-6-12(8-13(7-10)17(18,19)20)15(27)25-11(2)14-23-9-24-26(14)16-21-4-3-5-22-16/h3-9,11H,1-2H3,(H,25,27)/t11-/m0/s1
InChIKeyPFTXYFYUGTWIMH-NSHDSACASA-N
MW376.34 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 135195146) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID135195146
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N6O/c1-10-6-12(8-13(7-10)17(18,19)20)15(27)25-11(2)14-23-9-24-26(14)16-21-4-3-5-22-16/h3-9,11H,1-2H3,(H,25,27)/t11-/m0/s1
InChIKeyPFTXYFYUGTWIMH-NSHDSACASA-N
XLogP2.88
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 135195146) is 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)N[C@@H](C)c2ncnn2-c2ncccn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PFTXYFYUGTWIMH-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F3N6O/c1-10-6-12(8-13(7-10)17(18,19)20)15(27)25-11(2)14-23-9-24-26(14)16-21-4-3-5-22-16/h3-9,11H,1-2H3,(H,25,27)/t11-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 376.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 135195146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).