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

C36H37F3N4O3 — CID 59727420

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CCCCC1
InChIInChI=1S/C36H37F3N4O3/c37-36(38,39)26-12-8-23(9-13-26)20-41-34-19-30(35(44)43-16-4-7-28(43)21-40-27-5-2-1-3-6-27)29-17-24(10-14-31(29)42-34)25-11-15-32-33(18-25)46-22-45-32/h8-15,17-19,27-28,40H,1-7,16,20-22H2,(H,41,42)/t28-/m0/s1
InChIKeyIUTOPCSUMLEWLT-NDEPHWFRSA-N
MW630.71 g/mol
LogP7.79
Rot. Bonds8

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 59727420) has the molecular formula C36H37F3N4O3 and a molecular weight of 630.71 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)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-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID59727420
Molecular FormulaC36H37F3N4O3
Molecular Weight630.71 g/mol
Exact Mass630.28
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CCCCC1
InChIInChI=1S/C36H37F3N4O3/c37-36(38,39)26-12-8-23(9-13-26)20-41-34-19-30(35(44)43-16-4-7-28(43)21-40-27-5-2-1-3-6-27)29-17-24(10-14-31(29)42-34)25-11-15-32-33(18-25)46-22-45-32/h8-15,17-19,27-28,40H,1-7,16,20-22H2,(H,41,42)/t28-/m0/s1
InChIKeyIUTOPCSUMLEWLT-NDEPHWFRSA-N
XLogP7.79
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.79
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-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone with MolForge

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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-[(cyclohexylamino)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-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone (CID 59727420) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)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-[(cyclohexylamino)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-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CNC1CCCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is IUTOPCSUMLEWLT-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H37F3N4O3/c37-36(38,39)26-12-8-23(9-13-26)20-41-34-19-30(35(44)43-16-4-7-28(43)21-40-27-5-2-1-3-6-27)29-17-24(10-14-31(29)42-34)25-11-15-32-33(18-25)46-22-45-32/h8-15,17-19,27-28,40H,1-7,16,20-22H2,(H,41,42)/t28-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 630.71 g/mol, XLogP of 7.79, 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-[(cyclohexylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).