N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

C46H49F3N4O4 — CID 142906026

About N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (PubChem CID 142906026) has the molecular formula C46H49F3N4O4 and a molecular weight of 778.92 g/mol. Its IUPAC name is N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
• PubChem CID: 142906026
• Molecular Formula: C46H49F3N4O4
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.37
• IUPAC Name: N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
• SMILES: COc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C2CC2)c1C
• InChI: InChI=1S/C46H49F3N4O4/c1-29-40(32-5-6-32)21-34(23-43(29)54-2)36-19-31(25-50-26-36)27-52-17-14-38(15-18-52)53(37-9-11-39(12-10-37)57-46(47,48)49)28-30-13-16-51-42(20-30)35-22-41(33-7-8-33)45(56-4)44(24-35)55-3/h9-13,16,19-26,32-33,38H,5-8,14-15,17-18,27-28H2,1-4H3
• InChIKey: WMIWFWYBAXJKER-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The IUPAC name of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (CID 142906026) is N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

What is the SMILES notation for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The canonical SMILES for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is COc1cc(-c2cncc(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)c4ccc(OC(F)(F)F)cc4)CC3)c2)cc(C2CC2)c1C.

What is the InChIKey of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

The InChIKey is WMIWFWYBAXJKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F3N4O4/c1-29-40(32-5-6-32)21-34(23-43(29)54-2)36-19-31(25-50-26-36)27-52-17-14-38(15-18-52)53(37-9-11-39(12-10-37)57-46(47,48)49)28-30-13-16-51-42(20-30)35-22-41(33-7-8-33)45(56-4)44(24-35)55-3/h9-13,16,19-26,32-33,38H,5-8,14-15,17-18,27-28H2,1-4H3.

What are the key properties of N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?

N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine has a molecular weight of 778.92 g/mol, XLogP of 10.47, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3-cyclopropyl-5-methoxy-4-methylphenyl)-3-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 142906026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).