[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C24H19F3N4O — CID 31844373

IUPAC[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H19F3N4O/c25-24(26,27)19-11-12-21-18(14-19)4-3-13-30(21)23(32)17-9-7-16(8-10-17)15-31-22-6-2-1-5-20(22)28-29-31/h1-2,5-12,14H,3-4,13,15H2
InChIKeyBJJTXCBTSLTWJJ-UHFFFAOYSA-N
MW436.44 g/mol
LogP5.09
Rot. Bonds3

About [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 31844373) has the molecular formula C24H19F3N4O and a molecular weight of 436.44 g/mol. Its IUPAC name is [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID31844373
Molecular FormulaC24H19F3N4O
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H19F3N4O/c25-24(26,27)19-11-12-21-18(14-19)4-3-13-30(21)23(32)17-9-7-16(8-10-17)15-31-22-6-2-1-5-20(22)28-29-31/h1-2,5-12,14H,3-4,13,15H2
InChIKeyBJJTXCBTSLTWJJ-UHFFFAOYSA-N
XLogP5.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone with MolForge

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Related Compounds

1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
thiophen-3-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31843246
3,4-dihydro-2H-quinolin-1-yl-(1-propylbenzotriazol-5-yl)methanone
CID 53051732
(2-methylquinolin-4-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840743
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
1-benzofuran-2-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31841014
3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 55860328
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 8967221
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51129035
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292

Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 31844373) is [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is BJJTXCBTSLTWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O/c25-24(26,27)19-11-12-21-18(14-19)4-3-13-30(21)23(32)17-9-7-16(8-10-17)15-31-22-6-2-1-5-20(22)28-29-31/h1-2,5-12,14H,3-4,13,15H2.
What are the key properties of [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
[4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 436.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-1-ylmethyl)phenyl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 31844373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).