(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide

C16H19F3N4O — CID 97009452

IUPAC(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@@H](C(=O)NCCc1nncn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O/c1-3-13(11-5-4-6-12(9-11)16(17,18)19)15(24)20-8-7-14-22-21-10-23(14)2/h4-6,9-10,13H,3,7-8H2,1-2H3,(H,20,24)/t13-/m1/s1
InChIKeyCHKQGNXPQCQKFY-CYBMUJFWSA-N
MW340.35 g/mol
LogP2.69
Rot. Bonds6

About (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide

(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 97009452) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID97009452
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@@H](C(=O)NCCc1nncn1C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O/c1-3-13(11-5-4-6-12(9-11)16(17,18)19)15(24)20-8-7-14-22-21-10-23(14)2/h4-6,9-10,13H,3,7-8H2,1-2H3,(H,20,24)/t13-/m1/s1
InChIKeyCHKQGNXPQCQKFY-CYBMUJFWSA-N
XLogP2.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide (CID 97009452) is (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide is CC[C@@H](C(=O)NCCc1nncn1C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is CHKQGNXPQCQKFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-3-13(11-5-4-6-12(9-11)16(17,18)19)15(24)20-8-7-14-22-21-10-23(14)2/h4-6,9-10,13H,3,7-8H2,1-2H3,(H,20,24)/t13-/m1/s1.
What are the key properties of (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide?
(2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 340.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 97009452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).