N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C19H17Cl2F3N4O3 — CID 2795902

IUPACN-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Cl)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17Cl2F3N4O3/c20-13-3-1-4-14(17(13)21)25-18(29)27-8-2-7-26(9-10-27)15-6-5-12(19(22,23)24)11-16(15)28(30)31/h1,3-6,11H,2,7-10H2,(H,25,29)
InChIKeyIKECTGKPUVATQO-UHFFFAOYSA-N
MW477.27 g/mol
LogP5.66
Rot. Bonds3

About N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 2795902) has the molecular formula C19H17Cl2F3N4O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID2795902
Molecular FormulaC19H17Cl2F3N4O3
Molecular Weight477.27 g/mol
Exact Mass476.06
IUPAC NameN-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1Cl)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17Cl2F3N4O3/c20-13-3-1-4-14(17(13)21)25-18(29)27-8-2-7-26(9-10-27)15-6-5-12(19(22,23)24)11-16(15)28(30)31/h1,3-6,11H,2,7-10H2,(H,25,29)
InChIKeyIKECTGKPUVATQO-UHFFFAOYSA-N
XLogP5.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.27
LogP ≤ 55.66
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 N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 2795902) is N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1Cl)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is IKECTGKPUVATQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O3/c20-13-3-1-4-14(17(13)21)25-18(29)27-8-2-7-26(9-10-27)15-6-5-12(19(22,23)24)11-16(15)28(30)31/h1,3-6,11H,2,7-10H2,(H,25,29).
What are the key properties of N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 477.27 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2795902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).