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

C36H36F3N5O3 — CID 59727346

IUPAC(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CCCCC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C36H36F3N5O3/c37-36(38,39)25-12-8-22(9-13-25)20-41-33-19-28(35(45)44-16-4-7-30(44)34(40)42-26-5-2-1-3-6-26)27-17-23(10-14-29(27)43-33)24-11-15-31-32(18-24)47-21-46-31/h8-15,17-19,26,30H,1-7,16,20-21H2,(H2,40,42)(H,41,43)/t30-/m0/s1
InChIKeyYQPQJHXIYPQZBQ-PMERELPUSA-N
MW643.71 g/mol
LogP7.56
Rot. Bonds7

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

(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide (PubChem CID 59727346) has the molecular formula C36H36F3N5O3 and a molecular weight of 643.71 g/mol. Its IUPAC name is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide
PubChem CID59727346
Molecular FormulaC36H36F3N5O3
Molecular Weight643.71 g/mol
Exact Mass643.28
IUPAC Name(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide
SMILESN/C(=N/C1CCCCC1)[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C36H36F3N5O3/c37-36(38,39)25-12-8-22(9-13-25)20-41-33-19-28(35(45)44-16-4-7-30(44)34(40)42-26-5-2-1-3-6-26)27-17-23(10-14-29(27)43-33)24-11-15-31-32(18-24)47-21-46-31/h8-15,17-19,26,30H,1-7,16,20-21H2,(H2,40,42)(H,41,43)/t30-/m0/s1
InChIKeyYQPQJHXIYPQZBQ-PMERELPUSA-N
XLogP7.56
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.71
LogP ≤ 57.56
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'-cyclohexylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide (CID 59727346) is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-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'-cyclohexylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide is N/C(=N/C1CCCCC1)[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'-cyclohexylpyrrolidine-2-carboximidamide?
The InChIKey is YQPQJHXIYPQZBQ-PMERELPUSA-N. The full InChI is InChI=1S/C36H36F3N5O3/c37-36(38,39)25-12-8-22(9-13-25)20-41-33-19-28(35(45)44-16-4-7-30(44)34(40)42-26-5-2-1-3-6-26)27-17-23(10-14-29(27)43-33)24-11-15-31-32(18-24)47-21-46-31/h8-15,17-19,26,30H,1-7,16,20-21H2,(H2,40,42)(H,41,43)/t30-/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'-cyclohexylpyrrolidine-2-carboximidamide?
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]-N'-cyclohexylpyrrolidine-2-carboximidamide has a molecular weight of 643.71 g/mol, XLogP of 7.56, 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'-cyclohexylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 59727346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).