[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone

C22H24F3N3O2 — CID 108547591

IUPAC[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-26(2)17-10-8-16(9-11-17)20(29)27-12-5-13-28(15-14-27)21(30)18-6-3-4-7-19(18)22(23,24)25/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyYBZFEBWOIKFWCB-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.76
Rot. Bonds3

About [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone

[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone (PubChem CID 108547591) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
PubChem CID108547591
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H24F3N3O2/c1-26(2)17-10-8-16(9-11-17)20(29)27-12-5-13-28(15-14-27)21(30)18-6-3-4-7-19(18)22(23,24)25/h3-4,6-11H,5,12-15H2,1-2H3
InChIKeyYBZFEBWOIKFWCB-UHFFFAOYSA-N
XLogP3.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
[4-(dimethylamino)phenyl]-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108547222
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
[4-(diethylaminomethyl)phenyl]-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55652403
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 166403630
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone (CID 108547591) is [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone is CN(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YBZFEBWOIKFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-26(2)17-10-8-16(9-11-17)20(29)27-12-5-13-28(15-14-27)21(30)18-6-3-4-7-19(18)22(23,24)25/h3-4,6-11H,5,12-15H2,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone?
[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 419.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108547591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).