N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine

C22H30ClF3N4 — CID 123984143

About N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine

N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine (PubChem CID 123984143) has the molecular formula C22H30ClF3N4 and a molecular weight of 442.96 g/mol. Its IUPAC name is N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine.

Molecular Properties

• Compound Name: N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine
• PubChem CID: 123984143
• Molecular Formula: C22H30ClF3N4
• Molecular Weight: 442.96 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine
• SMILES: C=C(Cl)C=CC(=C)N(C)C(=C(C)N1CCC(n2cc(C(F)(F)F)nc2C)C1)C(C)C
• InChI: InChI=1S/C22H30ClF3N4/c1-14(2)21(28(7)16(4)9-8-15(3)23)17(5)29-11-10-19(12-29)30-13-20(22(24,25)26)27-18(30)6/h8-9,13-14,19H,3-4,10-12H2,1-2,5-7H3
• InChIKey: PSRKOIOUYKDJBV-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.96
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine?

The IUPAC name of N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine (CID 123984143) is N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine.

What is the SMILES notation for N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine?

The canonical SMILES for N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine is C=C(Cl)C=CC(=C)N(C)C(=C(C)N1CCC(n2cc(C(F)(F)F)nc2C)C1)C(C)C.

What is the InChIKey of N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine?

The InChIKey is PSRKOIOUYKDJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3N4/c1-14(2)21(28(7)16(4)9-8-15(3)23)17(5)29-11-10-19(12-29)30-13-20(22(24,25)26)27-18(30)6/h8-9,13-14,19H,3-4,10-12H2,1-2,5-7H3.

What are the key properties of N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine?

N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine has a molecular weight of 442.96 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chlorohexa-1,3,5-trien-2-yl)-N,4-dimethyl-2-[3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-1-yl]pent-2-en-3-amine is sourced from PubChem (CID 123984143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).