N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine

C28H40F3N — CID 166820195

About N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine

N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 166820195) has the molecular formula C28H40F3N and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine
• PubChem CID: 166820195
• Molecular Formula: C28H40F3N
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.31
• IUPAC Name: N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine
• SMILES: C=C(NC1C=CC(C(C)(C)C2=CCCC(C(F)(F)F)CC2)=C(C2CCC(C)C2)C1)C1CC1
• InChI: InChI=1S/C28H40F3N/c1-18-8-9-21(16-18)25-17-24(32-19(2)20-10-11-20)14-15-26(25)27(3,4)22-6-5-7-23(13-12-22)28(29,30)31/h6,14-15,18,20-21,23-24,32H,2,5,7-13,16-17H2,1,3-4H3
• InChIKey: GQVSNKWKBBSSSH-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine?

The IUPAC name of N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine (CID 166820195) is N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine.

What is the SMILES notation for N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine?

The canonical SMILES for N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine is C=C(NC1C=CC(C(C)(C)C2=CCCC(C(F)(F)F)CC2)=C(C2CCC(C)C2)C1)C1CC1.

What is the InChIKey of N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine?

The InChIKey is GQVSNKWKBBSSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N/c1-18-8-9-21(16-18)25-17-24(32-19(2)20-10-11-20)14-15-26(25)27(3,4)22-6-5-7-23(13-12-22)28(29,30)31/h6,14-15,18,20-21,23-24,32H,2,5,7-13,16-17H2,1,3-4H3.

What are the key properties of N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine?

N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 447.63 g/mol, XLogP of 8.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclopropylethenyl)-5-(3-methylcyclopentyl)-4-[2-[5-(trifluoromethyl)cyclohepten-1-yl]propan-2-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 166820195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).