N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine

C24H29F3N2 — CID 90754153

About N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine

N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine (PubChem CID 90754153) has the molecular formula C24H29F3N2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine.

Molecular Properties

• Compound Name: N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine
• PubChem CID: 90754153
• Molecular Formula: C24H29F3N2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.23
• IUPAC Name: N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine
• SMILES: C=C(CC)C(=C1C(C)=CC/C1=N\C)N1CCCC(c2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C24H29F3N2/c1-5-16(2)23(22-17(3)8-13-21(22)28-4)29-14-6-7-19(15-29)18-9-11-20(12-10-18)24(25,26)27/h8-12,19H,2,5-7,13-15H2,1,3-4H3/b23-22?,28-21+
• InChIKey: IOQIHIBAKMSIJD-DZZFJFRDSA-N
• XLogP: 6.53
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine?

The IUPAC name of N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine (CID 90754153) is N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine.

What is the SMILES notation for N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine?

The canonical SMILES for N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine is C=C(CC)C(=C1C(C)=CC/C1=N\C)N1CCCC(c2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine?

The InChIKey is IOQIHIBAKMSIJD-DZZFJFRDSA-N. The full InChI is InChI=1S/C24H29F3N2/c1-5-16(2)23(22-17(3)8-13-21(22)28-4)29-14-6-7-19(15-29)18-9-11-20(12-10-18)24(25,26)27/h8-12,19H,2,5-7,13-15H2,1,3-4H3/b23-22?,28-21+.

What are the key properties of N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine?

N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine has a molecular weight of 402.50 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-2-[2-methylidene-1-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butylidene]cyclopent-3-en-1-imine is sourced from PubChem (CID 90754153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).