2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

C27H22F3N3O — CID 46176052

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(c1ccc(C(F)(F)F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)21-12-10-19(11-13-21)25(33-16-4-7-18-5-1-2-9-24(18)33)26(34)32-23-8-3-6-20-17-31-15-14-22(20)23/h1-3,5-6,8-15,17,25H,4,7,16H2,(H,32,34)
InChIKeyNBTHRDYJCILGEV-UHFFFAOYSA-N
MW461.49 g/mol
LogP6.39
Rot. Bonds4

About 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 46176052) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID46176052
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(c1ccc(C(F)(F)F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)21-12-10-19(11-13-21)25(33-16-4-7-18-5-1-2-9-24(18)33)26(34)32-23-8-3-6-20-17-31-15-14-22(20)23/h1-3,5-6,8-15,17,25H,4,7,16H2,(H,32,34)
InChIKeyNBTHRDYJCILGEV-UHFFFAOYSA-N
XLogP6.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (CID 46176052) is 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Nc1cccc2cnccc12)C(c1ccc(C(F)(F)F)cc1)N1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NBTHRDYJCILGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O/c28-27(29,30)21-12-10-19(11-13-21)25(33-16-4-7-18-5-1-2-9-24(18)33)26(34)32-23-8-3-6-20-17-31-15-14-22(20)23/h1-3,5-6,8-15,17,25H,4,7,16H2,(H,32,34).
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 461.49 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).