1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine

C34H34F3N3 — CID 143473417

About 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine

1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine (PubChem CID 143473417) has the molecular formula C34H34F3N3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine.

Molecular Properties

• Compound Name: 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine
• PubChem CID: 143473417
• Molecular Formula: C34H34F3N3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine
• SMILES: NC(NC(Cc1ccccc1)(C1=CC=CC(C(F)(F)F)C1)C1=CCCC=N1)c1ccccc1Cc1ccccc1
• InChI: InChI=1S/C34H34F3N3/c35-34(36,37)29-18-11-17-28(23-29)33(31-20-9-10-21-39-31,24-26-14-5-2-6-15-26)40-32(38)30-19-8-7-16-27(30)22-25-12-3-1-4-13-25/h1-8,11-21,29,32,40H,9-10,22-24,38H2
• InChIKey: QEWWXYNUMYTJPC-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine?

The IUPAC name of 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine (CID 143473417) is 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine.

What is the SMILES notation for 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine?

The canonical SMILES for 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine is NC(NC(Cc1ccccc1)(C1=CC=CC(C(F)(F)F)C1)C1=CCCC=N1)c1ccccc1Cc1ccccc1.

What is the InChIKey of 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine?

The InChIKey is QEWWXYNUMYTJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3/c35-34(36,37)29-18-11-17-28(23-29)33(31-20-9-10-21-39-31,24-26-14-5-2-6-15-26)40-32(38)30-19-8-7-16-27(30)22-25-12-3-1-4-13-25/h1-8,11-21,29,32,40H,9-10,22-24,38H2.

What are the key properties of 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine?

1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine has a molecular weight of 541.66 g/mol, XLogP of 7.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylphenyl)-N'-[1-(3,4-dihydropyridin-6-yl)-2-phenyl-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethyl]methanediamine is sourced from PubChem (CID 143473417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).