N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C19H18F4N4O4 — CID 56566243

IUPACN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C(N)=O)c1cccc(F)c1
InChIInChI=1S/C19H18F4N4O4/c1-26(17(18(24)29)11-3-2-4-13(20)9-11)16(28)7-8-25-14-6-5-12(19(21,22)23)10-15(14)27(30)31/h2-6,9-10,17,25H,7-8H2,1H3,(H2,24,29)
InChIKeyPBOSDNBPWJYXAE-UHFFFAOYSA-N
MW442.37 g/mol
LogP3.24
Rot. Bonds8

About N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 56566243) has the molecular formula C19H18F4N4O4 and a molecular weight of 442.37 g/mol. Its IUPAC name is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID56566243
Molecular FormulaC19H18F4N4O4
Molecular Weight442.37 g/mol
Exact Mass442.13
IUPAC NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C(N)=O)c1cccc(F)c1
InChIInChI=1S/C19H18F4N4O4/c1-26(17(18(24)29)11-3-2-4-13(20)9-11)16(28)7-8-25-14-6-5-12(19(21,22)23)10-15(14)27(30)31/h2-6,9-10,17,25H,7-8H2,1H3,(H2,24,29)
InChIKeyPBOSDNBPWJYXAE-UHFFFAOYSA-N
XLogP3.24
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[[(1S)-2-amino-1-(3-fluorophenyl)-2-oxoethyl]-methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 95348415
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119654510
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 25409026
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
2-[cyclopropyl-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetic acid
CID 119194560
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 56566243) is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CN(C(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C(N)=O)c1cccc(F)c1.
What is the InChIKey of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is PBOSDNBPWJYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O4/c1-26(17(18(24)29)11-3-2-4-13(20)9-11)16(28)7-8-25-14-6-5-12(19(21,22)23)10-15(14)27(30)31/h2-6,9-10,17,25H,7-8H2,1H3,(H2,24,29).
What are the key properties of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 442.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-N-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 56566243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).