(E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine

C32H41F2N3 — CID 142870921

About (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine

(E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine (PubChem CID 142870921) has the molecular formula C32H41F2N3 and a molecular weight of 505.70 g/mol. Its IUPAC name is (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine.

Molecular Properties

• Compound Name: (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine
• PubChem CID: 142870921
• Molecular Formula: C32H41F2N3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine
• SMILES: C=C/C(C)=C(C)/N=C(/C=C(\C)NCC1CCN(Cc2cccc(C(C)(F)F)c2)CC1)c1ccccc1C
• InChI: InChI=1S/C32H41F2N3/c1-7-23(2)26(5)36-31(30-14-9-8-11-24(30)3)19-25(4)35-21-27-15-17-37(18-16-27)22-28-12-10-13-29(20-28)32(6,33)34/h7-14,19-20,27,35H,1,15-18,21-22H2,2-6H3/b25-19+,26-23+,36-31-
• InChIKey: SJGRYULQURXFEW-RYNXYRSZSA-N
• XLogP: 7.78
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine?

The IUPAC name of (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine (CID 142870921) is (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine.

What is the SMILES notation for (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine?

The canonical SMILES for (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine is C=C/C(C)=C(C)/N=C(/C=C(\C)NCC1CCN(Cc2cccc(C(C)(F)F)c2)CC1)c1ccccc1C.

What is the InChIKey of (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine?

The InChIKey is SJGRYULQURXFEW-RYNXYRSZSA-N. The full InChI is InChI=1S/C32H41F2N3/c1-7-23(2)26(5)36-31(30-14-9-8-11-24(30)3)19-25(4)35-21-27-15-17-37(18-16-27)22-28-12-10-13-29(20-28)32(6,33)34/h7-14,19-20,27,35H,1,15-18,21-22H2,2-6H3/b25-19+,26-23+,36-31-.

What are the key properties of (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine?

(E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine has a molecular weight of 505.70 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[1-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]methyl]-4-[(2E)-3-methylpenta-2,4-dien-2-yl]imino-4-(2-methylphenyl)but-2-en-2-amine is sourced from PubChem (CID 142870921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).