quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C23H22F3N3O — CID 78829355

IUPACquinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccnc2ccccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-8-6-17(7-9-18)16-28-12-3-13-29(15-14-28)22(30)20-10-11-27-21-5-2-1-4-19(20)21/h1-2,4-11H,3,12-16H2
InChIKeyRXGFZHPJTHGDBG-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.60
Rot. Bonds3

About quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78829355) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namequinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID78829355
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Namequinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccnc2ccccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-8-6-17(7-9-18)16-28-12-3-13-29(15-14-28)22(30)20-10-11-27-21-5-2-1-4-19(20)21/h1-2,4-11H,3,12-16H2
InChIKeyRXGFZHPJTHGDBG-UHFFFAOYSA-N
XLogP4.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
CID 78844795
quinolin-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358886
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
quinolin-4-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 146093141
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429
naphthalen-1-yl-[4-[[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-1-yl]methanone
CID 67612211
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483

Frequently Asked Questions

What is the IUPAC name of quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 78829355) is quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccnc2ccccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RXGFZHPJTHGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)18-8-6-17(7-9-18)16-28-12-3-13-29(15-14-28)22(30)20-10-11-27-21-5-2-1-4-19(20)21/h1-2,4-11H,3,12-16H2.
What are the key properties of quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 413.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78829355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).