(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H19F3N4O — CID 95334304

IUPAC(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1)n1cncn1
InChIInChI=1S/C16H19F3N4O/c1-11(23-10-20-9-22-23)14(24)21-8-15(2,3)12-5-4-6-13(7-12)16(17,18)19/h4-7,9-11H,8H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyATKXYXHMXOHQRK-NSHDSACASA-N
MW340.35 g/mol
LogP2.95
Rot. Bonds5

About (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 95334304) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID95334304
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1)n1cncn1
InChIInChI=1S/C16H19F3N4O/c1-11(23-10-20-9-22-23)14(24)21-8-15(2,3)12-5-4-6-13(7-12)16(17,18)19/h4-7,9-11H,8H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyATKXYXHMXOHQRK-NSHDSACASA-N
XLogP2.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 95334304) is (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCC(C)(C)c1cccc(C(F)(F)F)c1)n1cncn1.
What is the InChIKey of (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ATKXYXHMXOHQRK-NSHDSACASA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-11(23-10-20-9-22-23)14(24)21-8-15(2,3)12-5-4-6-13(7-12)16(17,18)19/h4-7,9-11H,8H2,1-3H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 340.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 95334304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).