(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide

C13H13F3N4O — CID 99839963

IUPAC(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N(CC(F)F)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C13H13F3N4O/c1-9(20-8-17-7-18-20)13(21)19(6-12(15)16)11-4-2-10(14)3-5-11/h2-5,7-9,12H,6H2,1H3/t9-/m0/s1
InChIKeyLGYYIPGQWKCJPQ-VIFPVBQESA-N
MW298.27 g/mol
LogP2.28
Rot. Bonds5

About (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 99839963) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID99839963
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)N(CC(F)F)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C13H13F3N4O/c1-9(20-8-17-7-18-20)13(21)19(6-12(15)16)11-4-2-10(14)3-5-11/h2-5,7-9,12H,6H2,1H3/t9-/m0/s1
InChIKeyLGYYIPGQWKCJPQ-VIFPVBQESA-N
XLogP2.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 99839963) is (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)N(CC(F)F)c1ccc(F)cc1)n1cncn1.
What is the InChIKey of (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is LGYYIPGQWKCJPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-9(20-8-17-7-18-20)13(21)19(6-12(15)16)11-4-2-10(14)3-5-11/h2-5,7-9,12H,6H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 298.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-difluoroethyl)-N-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 99839963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).