[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone

C23H19F6N3O — CID 58874677

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCCNCC1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20-4-2-14-10-15(3-5-19(14)31-20)21(33)32-8-1-6-30-7-9-32/h2-5,10-13,30H,1,6-9H2
InChIKeyWOOTWCWNXMGBIU-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.37
Rot. Bonds2

About [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone

[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 58874677) has the molecular formula C23H19F6N3O and a molecular weight of 467.41 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID58874677
Molecular FormulaC23H19F6N3O
Molecular Weight467.41 g/mol
Exact Mass467.14
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCCNCC1
InChIInChI=1S/C23H19F6N3O/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20-4-2-14-10-15(3-5-19(14)31-20)21(33)32-8-1-6-30-7-9-32/h2-5,10-13,30H,1,6-9H2
InChIKeyWOOTWCWNXMGBIU-UHFFFAOYSA-N
XLogP5.37
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone
CID 58874526
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426
1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
CID 110464458
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
CID 110485142
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
CID 58874811
4-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]morpholine-2-carboxylic acid
CID 58874876
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone (CID 58874677) is [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCCNCC1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is WOOTWCWNXMGBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N3O/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20-4-2-14-10-15(3-5-19(14)31-20)21(33)32-8-1-6-30-7-9-32/h2-5,10-13,30H,1,6-9H2.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone?
[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 467.41 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 58874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).