4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile

C22H22F3N5O3 — CID 55720883

IUPAC4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-4-7-19(20(14-17)30(32)33)27-9-8-21(31)29-11-1-10-28(12-13-29)18-5-2-16(15-26)3-6-18/h2-7,14,27H,1,8-13H2
InChIKeyQYVNQEVJBXPDJU-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.03
Rot. Bonds6

About 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720883) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720883
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H22F3N5O3/c23-22(24,25)17-4-7-19(20(14-17)30(32)33)27-9-8-21(31)29-11-1-10-28(12-13-29)18-5-2-16(15-26)3-6-18/h2-7,14,27H,1,8-13H2
InChIKeyQYVNQEVJBXPDJU-UHFFFAOYSA-N
XLogP4.03
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
1-[3-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 119396680
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55715854
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55433307
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
CID 119544614
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55720883) is 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QYVNQEVJBXPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c23-22(24,25)17-4-7-19(20(14-17)30(32)33)27-9-8-21(31)29-11-1-10-28(12-13-29)18-5-2-16(15-26)3-6-18/h2-7,14,27H,1,8-13H2.
What are the key properties of 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 461.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).