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

C35H35F3N4O3 — CID 59727518

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1CCN1CCCC1
InChIInChI=1S/C35H35F3N4O3/c36-35(37,38)26-9-5-23(6-10-26)21-39-33-20-29(34(43)42-16-3-4-27(42)13-17-41-14-1-2-15-41)28-18-24(7-11-30(28)40-33)25-8-12-31-32(19-25)45-22-44-31/h5-12,18-20,27H,1-4,13-17,21-22H2,(H,39,40)
InChIKeyZBVJDJYYPFTNFD-UHFFFAOYSA-N
MW616.68 g/mol
LogP7.35
Rot. Bonds8

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727518) 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]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
PubChem CID59727518
Molecular FormulaC35H35F3N4O3
Molecular Weight616.68 g/mol
Exact Mass616.27
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1CCN1CCCC1
InChIInChI=1S/C35H35F3N4O3/c36-35(37,38)26-9-5-23(6-10-26)21-39-33-20-29(34(43)42-16-3-4-27(42)13-17-41-14-1-2-15-41)28-18-24(7-11-30(28)40-33)25-8-12-31-32(19-25)45-22-44-31/h5-12,18-20,27H,1-4,13-17,21-22H2,(H,39,40)
InChIKeyZBVJDJYYPFTNFD-UHFFFAOYSA-N
XLogP7.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone (CID 59727518) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1CCN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZBVJDJYYPFTNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O3/c36-35(37,38)26-9-5-23(6-10-26)21-39-33-20-29(34(43)42-16-3-4-27(42)13-17-41-14-1-2-15-41)28-18-24(7-11-30(28)40-33)25-8-12-31-32(19-25)45-22-44-31/h5-12,18-20,27H,1-4,13-17,21-22H2,(H,39,40).
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 616.68 g/mol, XLogP of 7.35, 8 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]-[2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).