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

C35H35F3N4O3 — CID 59727233

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2cc(NCc3ccc(C(F)(F)F)cc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)[C@@H]1CN1CCCC1
InChIInChI=1S/C35H35F3N4O3/c1-22-12-15-42(30(22)20-41-13-2-3-14-41)34(43)28-18-33(39-19-23-4-8-26(9-5-23)35(36,37)38)40-29-10-6-24(16-27(28)29)25-7-11-31-32(17-25)45-21-44-31/h4-11,16-18,22,30H,2-3,12-15,19-21H2,1H3,(H,39,40)/t22-,30+/m0/s1
InChIKeyRNUQFRIYBFZSCL-SMSORMJASA-N
MW616.68 g/mol
LogP7.21
Rot. Bonds7

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

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727233) 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]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727233
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]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2cc(NCc3ccc(C(F)(F)F)cc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)[C@@H]1CN1CCCC1
InChIInChI=1S/C35H35F3N4O3/c1-22-12-15-42(30(22)20-41-13-2-3-14-41)34(43)28-18-33(39-19-23-4-8-26(9-5-23)35(36,37)38)40-29-10-6-24(16-27(28)29)25-7-11-31-32(17-25)45-21-44-31/h4-11,16-18,22,30H,2-3,12-15,19-21H2,1H3,(H,39,40)/t22-,30+/m0/s1
InChIKeyRNUQFRIYBFZSCL-SMSORMJASA-N
XLogP7.21
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)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,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727233) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)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,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is C[C@H]1CCN(C(=O)c2cc(NCc3ccc(C(F)(F)F)cc3)nc3ccc(-c4ccc5c(c4)OCO5)cc23)[C@@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RNUQFRIYBFZSCL-SMSORMJASA-N. The full InChI is InChI=1S/C35H35F3N4O3/c1-22-12-15-42(30(22)20-41-13-2-3-14-41)34(43)28-18-33(39-19-23-4-8-26(9-5-23)35(36,37)38)40-29-10-6-24(16-27(28)29)25-7-11-31-32(17-25)45-21-44-31/h4-11,16-18,22,30H,2-3,12-15,19-21H2,1H3,(H,39,40)/t22-,30+/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 616.68 g/mol, XLogP of 7.21, 7 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]-[(2S,3S)-3-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).