4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

C17H14Cl2FN3O4 — CID 4794792

IUPAC4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2FN3O4/c1-22(9-11-12(18)3-2-4-14(11)20)16(24)8-21-17(25)10-5-6-13(19)15(7-10)23(26)27/h2-7H,8-9H2,1H3,(H,21,25)
InChIKeyCVYCCRZYOGSREJ-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.43
Rot. Bonds6

About 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4794792) has the molecular formula C17H14Cl2FN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID4794792
Molecular FormulaC17H14Cl2FN3O4
Molecular Weight414.22 g/mol
Exact Mass413.03
IUPAC Name4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2FN3O4/c1-22(9-11-12(18)3-2-4-14(11)20)16(24)8-21-17(25)10-5-6-13(19)15(7-10)23(26)27/h2-7H,8-9H2,1H3,(H,21,25)
InChIKeyCVYCCRZYOGSREJ-UHFFFAOYSA-N
XLogP3.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.43
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'}

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Related Compounds

2-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 31182281
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967
4-chloro-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-nitrobenzamide
CID 7930157
4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
CID 90547877
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 9417663
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
CID 46420693
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55997835
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(cyclopropylamino)-3-nitrobenzamide
CID 16619223
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 4794792) is 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is CVYCCRZYOGSREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O4/c1-22(9-11-12(18)3-2-4-14(11)20)16(24)8-21-17(25)10-5-6-13(19)15(7-10)23(26)27/h2-7H,8-9H2,1H3,(H,21,25).
What are the key properties of 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 414.22 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4794792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).