2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide

C16H13ClF2N4O4 — CID 86843594

IUPAC2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13ClF2N4O4/c1-20-15(24)14(8-2-4-11(18)12(19)6-8)22-16(25)21-13-5-3-9(23(26)27)7-10(13)17/h2-7,14H,1H3,(H,20,24)(H2,21,22,25)
InChIKeyZMGJCCIZSSZPOI-UHFFFAOYSA-N
MW398.75 g/mol
LogP3.14
Rot. Bonds5

About 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide

2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 86843594) has the molecular formula C16H13ClF2N4O4 and a molecular weight of 398.75 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID86843594
Molecular FormulaC16H13ClF2N4O4
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13ClF2N4O4/c1-20-15(24)14(8-2-4-11(18)12(19)6-8)22-16(25)21-13-5-3-9(23(26)27)7-10(13)17/h2-7,14H,1H3,(H,20,24)(H2,21,22,25)
InChIKeyZMGJCCIZSSZPOI-UHFFFAOYSA-N
XLogP3.14
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 53.14
H-Bond Donors ≤ 53
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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55558194
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
4-(cyclopropylamino)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 55502261
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
CID 166667401
N'-(2,4-dichlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108502754
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide (CID 86843594) is 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide is CNC(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is ZMGJCCIZSSZPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O4/c1-20-15(24)14(8-2-4-11(18)12(19)6-8)22-16(25)21-13-5-3-9(23(26)27)7-10(13)17/h2-7,14H,1H3,(H,20,24)(H2,21,22,25).
What are the key properties of 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide?
2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 398.75 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)carbamoylamino]-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 86843594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).