4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

C₂₄H₂₄F₃N₃O₂ — CID 112818106

About 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (PubChem CID 112818106) has the molecular formula C₂₄H₂₄F₃N₃O₂ and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 112818106
• Molecular Formula: C₂₄H₂₄F₃N₃O₂
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.18
• IUPAC Name: 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
• SMILES: Cc1cccc(C(=O)N2CCCN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CC2)c1
• InChI: InChI=1S/C24H24F3N3O2/c1-18-6-2-9-20(16-18)22(31)29-12-5-13-30(15-14-29)23(32)28-11-4-8-19-7-3-10-21(17-19)24(25,26)27/h2-3,6-7,9-10,16-17H,5,11-15H2,1H3,(H,28,32)
• InChIKey: KMCWDHXZVXYBCF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (CID 112818106) is 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CC2)c1.

What is the InChIKey of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?

The InChIKey is KMCWDHXZVXYBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-18-6-2-9-20(16-18)22(31)29-12-5-13-30(15-14-29)23(32)28-11-4-8-19-7-3-10-21(17-19)24(25,26)27/h2-3,6-7,9-10,16-17H,5,11-15H2,1H3,(H,28,32).

What are the key properties of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?

4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112818106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112818106 — identifiers, structure, computed properties (public domain)

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