1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine

C42H45F2N3O4 — CID 142218030

About 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine

1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine (PubChem CID 142218030) has the molecular formula C42H45F2N3O4 and a molecular weight of 693.84 g/mol. Its IUPAC name is 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine
• PubChem CID: 142218030
• Molecular Formula: C42H45F2N3O4
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine
• SMILES: COc1ccc(N(CC2=C/C=C\CC/C(c3cc(OC)c(OC)c(OC)c3)=C\2)C2CCN(Cc3ccnc(-c4cc(F)cc(F)c4)c3)CC2)cc1
• InChI: InChI=1S/C42H45F2N3O4/c1-48-38-12-10-36(11-13-38)47(28-29-8-6-5-7-9-31(20-29)32-24-40(49-2)42(51-4)41(25-32)50-3)37-15-18-46(19-16-37)27-30-14-17-45-39(21-30)33-22-34(43)26-35(44)23-33/h5-6,8,10-14,17,20-26,37H,7,9,15-16,18-19,27-28H2,1-4H3/b6-5-,29-8+,31-20+
• InChIKey: SJUWYQVWKGFUOK-AHNKTEBUSA-N
• XLogP: 8.89
• TPSA: 56.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine?

The IUPAC name of 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine (CID 142218030) is 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine.

What is the SMILES notation for 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine?

The canonical SMILES for 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine is COc1ccc(N(CC2=C/C=C\CC/C(c3cc(OC)c(OC)c(OC)c3)=C\2)C2CCN(Cc3ccnc(-c4cc(F)cc(F)c4)c3)CC2)cc1.

What is the InChIKey of 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine?

The InChIKey is SJUWYQVWKGFUOK-AHNKTEBUSA-N. The full InChI is InChI=1S/C42H45F2N3O4/c1-48-38-12-10-36(11-13-38)47(28-29-8-6-5-7-9-31(20-29)32-24-40(49-2)42(51-4)41(25-32)50-3)37-15-18-46(19-16-37)27-30-14-17-45-39(21-30)33-22-34(43)26-35(44)23-33/h5-6,8,10-14,17,20-26,37H,7,9,15-16,18-19,27-28H2,1-4H3/b6-5-,29-8+,31-20+.

What are the key properties of 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine?

1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine has a molecular weight of 693.84 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-N-[[(1E,3E,7E)-7-(3,4,5-trimethoxyphenyl)cycloocta-1,3,7-trien-1-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 142218030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).