2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile

C20H17ClF3N3O — CID 133360125

IUPAC2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H17ClF3N3O/c21-17-4-1-3-14(12-17)19(28)27-8-2-7-26(9-10-27)18-6-5-16(20(22,23)24)11-15(18)13-25/h1,3-6,11-12H,2,7-10H2
InChIKeyZAOWRFPYOOURGP-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.58
Rot. Bonds2

About 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 133360125) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID133360125
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H17ClF3N3O/c21-17-4-1-3-14(12-17)19(28)27-8-2-7-26(9-10-27)18-6-5-16(20(22,23)24)11-15(18)13-25/h1,3-6,11-12H,2,7-10H2
InChIKeyZAOWRFPYOOURGP-UHFFFAOYSA-N
XLogP4.58
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133359772
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
4-(3-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 91319838
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360121

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile (CID 133360125) is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is ZAOWRFPYOOURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c21-17-4-1-3-14(12-17)19(28)27-8-2-7-26(9-10-27)18-6-5-16(20(22,23)24)11-15(18)13-25/h1,3-6,11-12H,2,7-10H2.
What are the key properties of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 407.82 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133360125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).