(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide

C34H32F3N5O3 — CID 59727433

IUPAC(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CCC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C34H32F3N5O3/c35-34(36,37)23-10-6-20(7-11-23)18-39-31-17-26(33(43)42-14-2-5-28(42)32(38)40-24-3-1-4-24)25-15-21(8-12-27(25)41-31)22-9-13-29-30(16-22)45-19-44-29/h6-13,15-17,24,28H,1-5,14,18-19H2,(H2,38,40)(H,39,41)/t28-/m0/s1
InChIKeyMXJFQGYORKXSEW-NDEPHWFRSA-N
MW615.66 g/mol
LogP6.78
Rot. Bonds7

About (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide

(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide (PubChem CID 59727433) has the molecular formula C34H32F3N5O3 and a molecular weight of 615.66 g/mol. Its IUPAC name is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide
PubChem CID59727433
Molecular FormulaC34H32F3N5O3
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CCC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C34H32F3N5O3/c35-34(36,37)23-10-6-20(7-11-23)18-39-31-17-26(33(43)42-14-2-5-28(42)32(38)40-24-3-1-4-24)25-15-21(8-12-27(25)41-31)22-9-13-29-30(16-22)45-19-44-29/h6-13,15-17,24,28H,1-5,14,18-19H2,(H2,38,40)(H,39,41)/t28-/m0/s1
InChIKeyMXJFQGYORKXSEW-NDEPHWFRSA-N
XLogP6.78
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide (CID 59727433) is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide is N/C(=N/C1CCC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide?
The InChIKey is MXJFQGYORKXSEW-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H32F3N5O3/c35-34(36,37)23-10-6-20(7-11-23)18-39-31-17-26(33(43)42-14-2-5-28(42)32(38)40-24-3-1-4-24)25-15-21(8-12-27(25)41-31)22-9-13-29-30(16-22)45-19-44-29/h6-13,15-17,24,28H,1-5,14,18-19H2,(H2,38,40)(H,39,41)/t28-/m0/s1.
What are the key properties of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide?
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide has a molecular weight of 615.66 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclobutylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 59727433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).