N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide

C22H21FN4O — CID 176943782

IUPACN-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCCCc1ccc(-c2ccccc2F)cc1)c1ccc2c(c1)NNN2
InChIInChI=1S/C22H21FN4O/c23-19-6-2-1-5-18(19)16-9-7-15(8-10-16)4-3-13-24-22(28)17-11-12-20-21(14-17)26-27-25-20/h1-2,5-12,14,25-27H,3-4,13H2,(H,24,28)
InChIKeyQXRBVAADWTVXEX-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.11
Rot. Bonds6

About N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide

N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide (PubChem CID 176943782) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
PubChem CID176943782
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
SMILESO=C(NCCCc1ccc(-c2ccccc2F)cc1)c1ccc2c(c1)NNN2
InChIInChI=1S/C22H21FN4O/c23-19-6-2-1-5-18(19)16-9-7-15(8-10-16)4-3-13-24-22(28)17-11-12-20-21(14-17)26-27-25-20/h1-2,5-12,14,25-27H,3-4,13H2,(H,24,28)
InChIKeyQXRBVAADWTVXEX-UHFFFAOYSA-N
XLogP4.11
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-indole-5-carboxamide
CID 138674551
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-6-methylpyridine-3-carboxamide
CID 138674359
2-amino-N-[3-[4-(2-fluorophenyl)phenyl]propyl]pyrimidine-5-carboxamide
CID 138674577
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methylpyridine-3-carboxamide
CID 138674657
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138674640
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 138674443
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 138674482
2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide
CID 138722240
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 138674538
N-[3-(4-fluorophenyl)propyl]-3,4-dimethylbenzamide
CID 100670175
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047171
3-(2-aminoethyl)-4-ethyl-N-(3-phenylpropyl)benzamide
CID 143044176

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide (CID 176943782) is N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide is O=C(NCCCc1ccc(-c2ccccc2F)cc1)c1ccc2c(c1)NNN2.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide?
The InChIKey is QXRBVAADWTVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c23-19-6-2-1-5-18(19)16-9-7-15(8-10-16)4-3-13-24-22(28)17-11-12-20-21(14-17)26-27-25-20/h1-2,5-12,14,25-27H,3-4,13H2,(H,24,28).
What are the key properties of N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide?
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide is sourced from PubChem (CID 176943782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).