3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one

C19H25F3N2O2 — CID 110798978

IUPAC3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N2O2/c1-18(2,3)13-16(25)23-9-4-10-24(12-11-23)17(26)14-5-7-15(8-6-14)19(20,21)22/h5-8H,4,9-13H2,1-3H3
InChIKeyJEWCOJPNUULBQK-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.82
Rot. Bonds2

About 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 110798978) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID110798978
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N2O2/c1-18(2,3)13-16(25)23-9-4-10-24(12-11-23)17(26)14-5-7-15(8-6-14)19(20,21)22/h5-8H,4,9-13H2,1-3H3
InChIKeyJEWCOJPNUULBQK-UHFFFAOYSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
3,3-dimethyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 110804003
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one (CID 110798978) is 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is JEWCOJPNUULBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-18(2,3)13-16(25)23-9-4-10-24(12-11-23)17(26)14-5-7-15(8-6-14)19(20,21)22/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 370.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 110798978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).