[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

C35H35F3N4O3 — CID 59727529

About [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 59727529) has the molecular formula C35H35F3N4O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
• PubChem CID: 59727529
• Molecular Formula: C35H35F3N4O3
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.27
• IUPAC Name: [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
• SMILES: O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C35H35F3N4O3/c36-35(37,38)26-10-6-23(7-11-26)20-39-33-19-29(34(43)42-16-2-1-5-27(42)21-41-14-3-4-15-41)28-17-24(8-12-30(28)40-33)25-9-13-31-32(18-25)45-22-44-31/h6-13,17-19,27H,1-5,14-16,20-22H2,(H,39,40)/t27-/m0/s1
• InChIKey: AIDOUBMTHKRBPP-MHZLTWQESA-N
• XLogP: 7.35
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone (CID 59727529) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC[C@H]1CN1CCCC1.

What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

The InChIKey is AIDOUBMTHKRBPP-MHZLTWQESA-N. The full InChI is InChI=1S/C35H35F3N4O3/c36-35(37,38)26-10-6-23(7-11-26)20-39-33-19-29(34(43)42-16-2-1-5-27(42)21-41-14-3-4-15-41)28-17-24(8-12-30(28)40-33)25-9-13-31-32(18-25)45-22-44-31/h6-13,17-19,27H,1-5,14-16,20-22H2,(H,39,40)/t27-/m0/s1.

What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone?

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 616.68 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59727529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).