4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide

C19H19F3N4O3 — CID 2795892

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-7-8-16(17(13-14)26(28)29)24-9-4-10-25(12-11-24)18(27)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,27)
InChIKeyAFWZIJWCDZWCIS-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.36
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 2795892) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID2795892
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)14-7-8-16(17(13-14)26(28)29)24-9-4-10-25(12-11-24)18(27)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,27)
InChIKeyAFWZIJWCDZWCIS-UHFFFAOYSA-N
XLogP4.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide (CID 2795892) is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is AFWZIJWCDZWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)14-7-8-16(17(13-14)26(28)29)24-9-4-10-25(12-11-24)18(27)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,27).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide?
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2795892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).