N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

C39H43FN4O4 — CID 163429866

About N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 163429866) has the molecular formula C39H43FN4O4 and a molecular weight of 650.80 g/mol. Its IUPAC name is N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 163429866
• Molecular Formula: C39H43FN4O4
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.33
• IUPAC Name: N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cccc(-c2cc(CN3CCC(N(Cc4cncc(-c5cc(OC)c(OC)c(OC)c5)c4)C4=CC=C(F)CC4)CC3)ccn2)c1
• InChI: InChI=1S/C39H43FN4O4/c1-45-35-7-5-6-29(20-35)36-19-27(12-15-42-36)25-43-16-13-34(14-17-43)44(33-10-8-32(40)9-11-33)26-28-18-31(24-41-23-28)30-21-37(46-2)39(48-4)38(22-30)47-3/h5-8,10,12,15,18-24,34H,9,11,13-14,16-17,25-26H2,1-4H3
• InChIKey: APOJTJNGLZFKRW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 163429866) is N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cccc(-c2cc(CN3CCC(N(Cc4cncc(-c5cc(OC)c(OC)c(OC)c5)c4)C4=CC=C(F)CC4)CC3)ccn2)c1.

What is the InChIKey of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is APOJTJNGLZFKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4O4/c1-45-35-7-5-6-29(20-35)36-19-27(12-15-42-36)25-43-16-13-34(14-17-43)44(33-10-8-32(40)9-11-33)26-28-18-31(24-41-23-28)30-21-37(46-2)39(48-4)38(22-30)47-3/h5-8,10,12,15,18-24,34H,9,11,13-14,16-17,25-26H2,1-4H3.

What are the key properties of N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 650.80 g/mol, XLogP of 7.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorocyclohexa-1,3-dien-1-yl)-1-[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 163429866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).