4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

C20H20F3N3O3 — CID 2948444

IUPAC4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-6-5-7-16(13-15)24-19(27)14-8-9-17(18(12-14)26(28)29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11H2,(H,24,27)
InChIKeyVMHISYRVIKYSCQ-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.25
Rot. Bonds4

About 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 2948444) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID2948444
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)15-6-5-7-16(13-15)24-19(27)14-8-9-17(18(12-14)26(28)29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11H2,(H,24,27)
InChIKeyVMHISYRVIKYSCQ-UHFFFAOYSA-N
XLogP5.25
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 2948444) is 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VMHISYRVIKYSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)15-6-5-7-16(13-15)24-19(27)14-8-9-17(18(12-14)26(28)29)25-10-3-1-2-4-11-25/h5-9,12-13H,1-4,10-11H2,(H,24,27).
What are the key properties of 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 407.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 2948444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).