2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C35H34ClF3N4O2 — CID 158360751

IUPAC2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ccc2nc(Cl)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(C)c2c1
InChIInChI=1S/C24H24F3N3O2.C11H10ClN/c1-15-3-8-21-20(11-15)16(2)12-22(29-21)28-18-9-10-30(14-18)23(31)13-17-4-6-19(7-5-17)32-24(25,26)27;1-7-3-4-10-9(5-7)8(2)6-11(12)13-10/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,28,29);3-6H,1-2H3/t18-;/m0./s1
InChIKeyGTLBQAGVOAULQP-FERBBOLQSA-N
MW635.13 g/mol
LogP8.51
Rot. Bonds5

About 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 158360751) has the molecular formula C35H34ClF3N4O2 and a molecular weight of 635.13 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID158360751
Molecular FormulaC35H34ClF3N4O2
Molecular Weight635.13 g/mol
Exact Mass634.23
IUPAC Name2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ccc2nc(Cl)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(C)c2c1
InChIInChI=1S/C24H24F3N3O2.C11H10ClN/c1-15-3-8-21-20(11-15)16(2)12-22(29-21)28-18-9-10-30(14-18)23(31)13-17-4-6-19(7-5-17)32-24(25,26)27;1-7-3-4-10-9(5-7)8(2)6-11(12)13-10/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,28,29);3-6H,1-2H3/t18-;/m0./s1
InChIKeyGTLBQAGVOAULQP-FERBBOLQSA-N
XLogP8.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.13
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 158360751) is 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1ccc2nc(Cl)cc(C)c2c1.Cc1ccc2nc(N[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)cc(C)c2c1.
What is the InChIKey of 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is GTLBQAGVOAULQP-FERBBOLQSA-N. The full InChI is InChI=1S/C24H24F3N3O2.C11H10ClN/c1-15-3-8-21-20(11-15)16(2)12-22(29-21)28-18-9-10-30(14-18)23(31)13-17-4-6-19(7-5-17)32-24(25,26)27;1-7-3-4-10-9(5-7)8(2)6-11(12)13-10/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,28,29);3-6H,1-2H3/t18-;/m0./s1.
What are the key properties of 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 635.13 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethylquinoline;1-[(3S)-3-[(4,6-dimethylquinolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 158360751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).