[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C20H25FN4O3 — CID 42920958

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O3/c1-13(19(26)22-12-15-6-4-3-5-7-15)28-20(27)18-23-14(2)25(24-18)17-10-8-16(21)9-11-17/h8-11,13,15H,3-7,12H2,1-2H3,(H,22,26)
InChIKeyZEZIIOMQVFFXBJ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.96
Rot. Bonds6

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 42920958) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID42920958
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCc1nc(C(=O)OC(C)C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H25FN4O3/c1-13(19(26)22-12-15-6-4-3-5-7-15)28-20(27)18-23-14(2)25(24-18)17-10-8-16(21)9-11-17/h8-11,13,15H,3-7,12H2,1-2H3,(H,22,26)
InChIKeyZEZIIOMQVFFXBJ-UHFFFAOYSA-N
XLogP2.96
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 7860879
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098986
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
N-(cyclohexylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 4880388
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46678571
1-(4-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 94031179
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 98445975
[1-(ethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612255

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 42920958) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is Cc1nc(C(=O)OC(C)C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is ZEZIIOMQVFFXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-13(19(26)22-12-15-6-4-3-5-7-15)28-20(27)18-23-14(2)25(24-18)17-10-8-16(21)9-11-17/h8-11,13,15H,3-7,12H2,1-2H3,(H,22,26).
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 42920958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).