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

C34H32F3N3O4 — CID 59727555

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(OCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C34H32F3N3O4/c35-34(36,37)25-9-5-22(6-10-25)20-42-32-18-28(33(41)40-15-3-4-26(40)19-39-13-1-2-14-39)27-16-23(7-11-29(27)38-32)24-8-12-30-31(17-24)44-21-43-30/h5-12,16-18,26H,1-4,13-15,19-21H2/t26-/m0/s1
InChIKeyQFHYAQROQXUFKJ-SANMLTNESA-N
MW603.64 g/mol
LogP6.93
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727555) has the molecular formula C34H32F3N3O4 and a molecular weight of 603.64 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727555
Molecular FormulaC34H32F3N3O4
Molecular Weight603.64 g/mol
Exact Mass603.23
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(OCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C34H32F3N3O4/c35-34(36,37)25-9-5-22(6-10-25)20-42-32-18-28(33(41)40-15-3-4-26(40)19-39-13-1-2-14-39)27-16-23(7-11-29(27)38-32)24-8-12-30-31(17-24)44-21-43-30/h5-12,16-18,26H,1-4,13-15,19-21H2/t26-/m0/s1
InChIKeyQFHYAQROQXUFKJ-SANMLTNESA-N
XLogP6.93
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[6-(1,3-benzodioxol-5-yl)-2-chloroquinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727268
6-(1,3-benzodioxol-5-yl)-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]quinoline-2-carboxamide
CID 59727343
[6-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727654
[2-anilino-6-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727663
[6-(1,3-benzodioxol-5-yl)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727344
[6-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727247
[6-(1,3-benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727482
[6-(1,3-benzodioxol-5-yl)-2-[2-(2-fluorophenyl)ethyl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727684
[6-(1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727637
[6-(1,3-benzodioxol-5-yl)-2-[(2-hydroxy-2-phenylethyl)amino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59727286
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile
CID 59727282

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727555) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(OCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QFHYAQROQXUFKJ-SANMLTNESA-N. The full InChI is InChI=1S/C34H32F3N3O4/c35-34(36,37)25-9-5-22(6-10-25)20-42-32-18-28(33(41)40-15-3-4-26(40)19-39-13-1-2-14-39)27-16-23(7-11-29(27)38-32)24-8-12-30-31(17-24)44-21-43-30/h5-12,16-18,26H,1-4,13-15,19-21H2/t26-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 603.64 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 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]methoxy]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).