1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide

C18H23FN4O2 — CID 25459857

IUPAC1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide
SMILESCN(CC[C@@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m0/s1
InChIKeyKKPHKVUENGFAID-HNNXBMFYSA-N
MW346.41 g/mol
LogP2.50
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide

1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide (PubChem CID 25459857) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide
PubChem CID25459857
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide
SMILESCN(CC[C@@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1
InChIInChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m0/s1
InChIKeyKKPHKVUENGFAID-HNNXBMFYSA-N
XLogP2.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Rufinamide
CID 129228
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155530371
US10344025, Example 121
CID 118640338
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (2-methoxy-ethyl)-amide
CID 3230990
1-[1-(4-fluorophenyl)propyl]-N-[3-(4-methylpiperidin-1-yl)propyl]triazole-4-carboxamide
CID 45489166
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 651445
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 654312
1-[(2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 3231040
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(4-fluorophenyl)piperazine
CID 24791999

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide (CID 25459857) is 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide is CN(CC[C@@H]1CCCCO1)C(=O)c1cn(Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide?
The InChIKey is KKPHKVUENGFAID-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 25459857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).