N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide

C19H23FN4O2 — CID 99979106

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C19H23FN4O2/c20-16-9-5-4-8-15(16)18(25)13-24-12-17(22-23-24)19(26)21-11-10-14-6-2-1-3-7-14/h4-6,8-9,12,18,25H,1-3,7,10-11,13H2,(H,21,26)/t18-/m0/s1
InChIKeyZRBZOXCXQNMDJF-SFHVURJKSA-N
MW358.42 g/mol
LogP2.77
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide (PubChem CID 99979106) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
PubChem CID99979106
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C19H23FN4O2/c20-16-9-5-4-8-15(16)18(25)13-24-12-17(22-23-24)19(26)21-11-10-14-6-2-1-3-7-14/h4-6,8-9,12,18,25H,1-3,7,10-11,13H2,(H,21,26)/t18-/m0/s1
InChIKeyZRBZOXCXQNMDJF-SFHVURJKSA-N
XLogP2.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide (CID 99979106) is N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide is O=C(NCCC1=CCCCC1)c1cn(C[C@H](O)c2ccccc2F)nn1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
The InChIKey is ZRBZOXCXQNMDJF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-16-9-5-4-8-15(16)18(25)13-24-12-17(22-23-24)19(26)21-11-10-14-6-2-1-3-7-14/h4-6,8-9,12,18,25H,1-3,7,10-11,13H2,(H,21,26)/t18-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide is sourced from PubChem (CID 99979106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).