ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine

C39H45FN4O — CID 142217812

About ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine

ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine (PubChem CID 142217812) has the molecular formula C39H45FN4O and a molecular weight of 604.81 g/mol. Its IUPAC name is ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
• PubChem CID: 142217812
• Molecular Formula: C39H45FN4O
• Molecular Weight: 604.81 g/mol
• Exact Mass: 604.36
• IUPAC Name: ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
• SMILES: CC.COc1ccc(N(Cc2ccnc(-c3ccc(F)cc3)c2)C2CCN(CC3=CC(c4ccc(C)cc4)NC=C3)CC2)cc1
• InChI: InChI=1S/C37H39FN4O.C2H6/c1-27-3-5-30(6-4-27)36-23-28(15-19-39-36)25-41-21-17-34(18-22-41)42(33-11-13-35(43-2)14-12-33)26-29-16-20-40-37(24-29)31-7-9-32(38)10-8-31;1-2/h3-16,19-20,23-24,34,36,39H,17-18,21-22,25-26H2,1-2H3;1-2H3
• InChIKey: MDDSHMPMQNEQPY-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.81
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?

The IUPAC name of ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine (CID 142217812) is ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine.

What is the SMILES notation for ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?

The canonical SMILES for ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine is CC.COc1ccc(N(Cc2ccnc(-c3ccc(F)cc3)c2)C2CCN(CC3=CC(c4ccc(C)cc4)NC=C3)CC2)cc1.

What is the InChIKey of ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?

The InChIKey is MDDSHMPMQNEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O.C2H6/c1-27-3-5-30(6-4-27)36-23-28(15-19-39-36)25-41-21-17-34(18-22-41)42(33-11-13-35(43-2)14-12-33)26-29-16-20-40-37(24-29)31-7-9-32(38)10-8-31;1-2/h3-16,19-20,23-24,34,36,39H,17-18,21-22,25-26H2,1-2H3;1-2H3.

What are the key properties of ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine?

ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine has a molecular weight of 604.81 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)-1-[[2-(4-methylphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 142217812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).