butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane

C49H63F3N4O4 — CID 142818085

About butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane

butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane (PubChem CID 142818085) has the molecular formula C49H63F3N4O4 and a molecular weight of 829.06 g/mol. Its IUPAC name is butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane.

Molecular Properties

• Compound Name: butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane
• PubChem CID: 142818085
• Molecular Formula: C49H63F3N4O4
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.48
• IUPAC Name: butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane
• SMILES: CC.CCCC.CCCc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(Cc4cncc(-c5ccc(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1OC
• InChI: InChI=1S/C43H47F3N4O4.C4H10.C2H6/c1-6-7-32-22-33(24-41(53-4)42(32)54-5)38-21-29(14-17-48-38)28-50(36-11-9-35(10-12-36)43(44,45)46)37-15-18-49(19-16-37)27-30-20-34(26-47-25-30)31-8-13-39(51-2)40(23-31)52-3;1-3-4-2;1-2/h8-14,17,20-26,37H,6-7,15-16,18-19,27-28H2,1-5H3;3-4H2,1-2H3;1-2H3
• InChIKey: HZMCESKGNOBTHS-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 69.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane?

The IUPAC name of butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane (CID 142818085) is butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane.

What is the SMILES notation for butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane?

The canonical SMILES for butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane is CC.CCCC.CCCc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(Cc4cncc(-c5ccc(OC)c(OC)c5)c4)CC3)ccn2)cc(OC)c1OC.

What is the InChIKey of butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane?

The InChIKey is HZMCESKGNOBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N4O4.C4H10.C2H6/c1-6-7-32-22-33(24-41(53-4)42(32)54-5)38-21-29(14-17-48-38)28-50(36-11-9-35(10-12-36)43(44,45)46)37-15-18-49(19-16-37)27-30-20-34(26-47-25-30)31-8-13-39(51-2)40(23-31)52-3;1-3-4-2;1-2/h8-14,17,20-26,37H,6-7,15-16,18-19,27-28H2,1-5H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane?

butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane has a molecular weight of 829.06 g/mol, XLogP of 12.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-[[5-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-N-[[2-(3,4-dimethoxy-5-propylphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine;ethane is sourced from PubChem (CID 142818085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).