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

C20H18ClF3N2O2 — CID 108545273

IUPAC[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18ClF3N2O2/c21-17-9-4-2-7-15(17)19(28)26-11-5-10-25(12-13-26)18(27)14-6-1-3-8-16(14)20(22,23)24/h1-4,6-9H,5,10-13H2
InChIKeyWXVSVUQYNBKPBK-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.35
Rot. Bonds2

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

[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 108545273) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID108545273
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18ClF3N2O2/c21-17-9-4-2-7-15(17)19(28)26-11-5-10-25(12-13-26)18(27)14-6-1-3-8-16(14)20(22,23)24/h1-4,6-9H,5,10-13H2
InChIKeyWXVSVUQYNBKPBK-UHFFFAOYSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(4-cyclobutyl-1,4-diazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 131702225
[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108547591
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 108545273) is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1Cl)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is WXVSVUQYNBKPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c21-17-9-4-2-7-15(17)19(28)26-11-5-10-25(12-13-26)18(27)14-6-1-3-8-16(14)20(22,23)24/h1-4,6-9H,5,10-13H2.
What are the key properties of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 410.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 108545273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).