2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile

C20H17F4N3O — CID 133373548

IUPAC2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H17F4N3O/c21-17-5-2-1-4-16(17)19(28)27-9-3-8-26(10-11-27)18-7-6-15(20(22,23)24)12-14(18)13-25/h1-2,4-7,12H,3,8-11H2
InChIKeyGSXHILXWSDWUHA-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.07
Rot. Bonds2

About 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 133373548) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID133373548
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H17F4N3O/c21-17-5-2-1-4-16(17)19(28)27-9-3-8-26(10-11-27)18-7-6-15(20(22,23)24)12-14(18)13-25/h1-2,4-7,12H,3,8-11H2
InChIKeyGSXHILXWSDWUHA-UHFFFAOYSA-N
XLogP4.07
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133360125
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133359772
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 78850288
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile (CID 133373548) is 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GSXHILXWSDWUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c21-17-5-2-1-4-16(17)19(28)27-9-3-8-26(10-11-27)18-7-6-15(20(22,23)24)12-14(18)13-25/h1-2,4-7,12H,3,8-11H2.
What are the key properties of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 391.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133373548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).