N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane

C41H47F3N4O — CID 142906224

About N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane

N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane (PubChem CID 142906224) has the molecular formula C41H47F3N4O and a molecular weight of 668.85 g/mol. Its IUPAC name is N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane.

Molecular Properties

• Compound Name: N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane
• PubChem CID: 142906224
• Molecular Formula: C41H47F3N4O
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.37
• IUPAC Name: N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane
• SMILES: CC.CCCc1cc(F)cc(C2C=C(CN3CCC(N(Cc4ccnc(-c5cc(F)cc(F)c5)c4)c4ccc(OC)cc4)CC3)C=CN2)c1
• InChI: InChI=1S/C39H41F3N4O.C2H6/c1-3-4-27-17-30(21-32(40)18-27)38-19-28(9-13-43-38)25-45-15-11-36(12-16-45)46(35-5-7-37(47-2)8-6-35)26-29-10-14-44-39(20-29)31-22-33(41)24-34(42)23-31;1-2/h5-10,13-14,17-24,36,38,43H,3-4,11-12,15-16,25-26H2,1-2H3;1-2H3
• InChIKey: NSSUZBMBOIFYKI-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 40.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	9.41
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 N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane?

The IUPAC name of N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane (CID 142906224) is N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane.

What is the SMILES notation for N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane?

The canonical SMILES for N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane is CC.CCCc1cc(F)cc(C2C=C(CN3CCC(N(Cc4ccnc(-c5cc(F)cc(F)c5)c4)c4ccc(OC)cc4)CC3)C=CN2)c1.

What is the InChIKey of N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane?

The InChIKey is NSSUZBMBOIFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N4O.C2H6/c1-3-4-27-17-30(21-32(40)18-27)38-19-28(9-13-43-38)25-45-15-11-36(12-16-45)46(35-5-7-37(47-2)8-6-35)26-29-10-14-44-39(20-29)31-22-33(41)24-34(42)23-31;1-2/h5-10,13-14,17-24,36,38,43H,3-4,11-12,15-16,25-26H2,1-2H3;1-2H3.

What are the key properties of N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane?

N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane has a molecular weight of 668.85 g/mol, XLogP of 9.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-5-propylphenyl)-1,2-dihydropyridin-4-yl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine;ethane is sourced from PubChem (CID 142906224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).