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

C31H29F3N4O3 — CID 59727424

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C31H29F3N4O3/c1-35-17-23-3-2-12-38(23)30(39)25-15-29(36-16-19-4-8-22(9-5-19)31(32,33)34)37-26-10-6-20(13-24(25)26)21-7-11-27-28(14-21)41-18-40-27/h4-11,13-15,23,35H,2-3,12,16-18H2,1H3,(H,36,37)/t23-/m0/s1
InChIKeyNJJYHAGLSSIKOL-QHCPKHFHSA-N
MW562.59 g/mol
LogP6.09
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727424) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID59727424
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C31H29F3N4O3/c1-35-17-23-3-2-12-38(23)30(39)25-15-29(36-16-19-4-8-22(9-5-19)31(32,33)34)37-26-10-6-20(13-24(25)26)21-7-11-27-28(14-21)41-18-40-27/h4-11,13-15,23,35H,2-3,12,16-18H2,1H3,(H,36,37)/t23-/m0/s1
InChIKeyNJJYHAGLSSIKOL-QHCPKHFHSA-N
XLogP6.09
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
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]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 59727424) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-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-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NJJYHAGLSSIKOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-35-17-23-3-2-12-38(23)30(39)25-15-29(36-16-19-4-8-22(9-5-19)31(32,33)34)37-26-10-6-20(13-24(25)26)21-7-11-27-28(14-21)41-18-40-27/h4-11,13-15,23,35H,2-3,12,16-18H2,1H3,(H,36,37)/t23-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 562.59 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 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-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).