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

C33H31F3N4O3 — CID 59727341

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CC1
InChIInChI=1S/C33H31F3N4O3/c34-33(35,36)23-7-3-20(4-8-23)17-38-31-16-27(32(41)40-13-1-2-25(40)18-37-24-9-10-24)26-14-21(5-11-28(26)39-31)22-6-12-29-30(15-22)43-19-42-29/h3-8,11-12,14-16,24-25,37H,1-2,9-10,13,17-19H2,(H,38,39)/t25-/m0/s1
InChIKeyYNCFYFCSBHHELU-VWLOTQADSA-N
MW588.63 g/mol
LogP6.62
Rot. Bonds8

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 59727341) has the molecular formula C33H31F3N4O3 and a molecular weight of 588.63 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID59727341
Molecular FormulaC33H31F3N4O3
Molecular Weight588.63 g/mol
Exact Mass588.23
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CC1
InChIInChI=1S/C33H31F3N4O3/c34-33(35,36)23-7-3-20(4-8-23)17-38-31-16-27(32(41)40-13-1-2-25(40)18-37-24-9-10-24)26-14-21(5-11-28(26)39-31)22-6-12-29-30(15-22)43-19-42-29/h3-8,11-12,14-16,24-25,37H,1-2,9-10,13,17-19H2,(H,38,39)/t25-/m0/s1
InChIKeyYNCFYFCSBHHELU-VWLOTQADSA-N
XLogP6.62
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(phenylamino)quinoline-4-carboxamide
CID 4147575
2-(1,3-benzodioxol-5-yl)-N-(4,6-dimethylpyridin-2-yl)quinoline-4-carboxamide
CID 1292951
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2,4-dimethylphenyl)amino]quinoline-4-carboxamide
CID 15990882
N-[4-methyl-2-(4-methyl-1-piperazinyl)-6-quinolinyl]-1,3-benzodioxole-5-carboxamide
CID 3241487
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 5308901
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,5-dimethylphenyl)amino]quinoline-4-carboxamide
CID 15990898
N-[4-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 68936865
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-N-[2-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)ethyl]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxamide
CID 155822784
N-[[2-[4-[4-(trifluoromethoxy)phenyl]-1-piperidyl]-6-quinolyl]methyl]-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 129908612
N-cyclopropyl-N-[[2-(dimethylamino)-7-methylquinolin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42397943
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 43815415
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-2,6-difluorobenzamide
CID 43815539

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-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone (CID 59727341) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]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-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YNCFYFCSBHHELU-VWLOTQADSA-N. The full InChI is InChI=1S/C33H31F3N4O3/c34-33(35,36)23-7-3-20(4-8-23)17-38-31-16-27(32(41)40-13-1-2-25(40)18-37-24-9-10-24)26-14-21(5-11-28(26)39-31)22-6-12-29-30(15-22)43-19-42-29/h3-8,11-12,14-16,24-25,37H,1-2,9-10,13,17-19H2,(H,38,39)/t25-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 588.63 g/mol, XLogP of 6.62, 8 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-[(cyclopropylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).