N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C18H13F5N4O3 — CID 56584340

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESN#CC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C18H13F5N4O3/c19-11-2-3-12(13(20)8-11)15(9-24)26-17(28)5-6-25-14-4-1-10(18(21,22)23)7-16(14)27(29)30/h1-4,7-8,15,25H,5-6H2,(H,26,28)
InChIKeyNCUKYVVYVDGWAM-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.07
Rot. Bonds7

About N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 56584340) has the molecular formula C18H13F5N4O3 and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID56584340
Molecular FormulaC18H13F5N4O3
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESN#CC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1F
InChIInChI=1S/C18H13F5N4O3/c19-11-2-3-12(13(20)8-11)15(9-24)26-17(28)5-6-25-14-4-1-10(18(21,22)23)7-16(14)27(29)30/h1-4,7-8,15,25H,5-6H2,(H,26,28)
InChIKeyNCUKYVVYVDGWAM-UHFFFAOYSA-N
XLogP4.07
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.07
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-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
methyl (2S)-3-(4-hydroxyphenyl)-2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanoate
CID 40790636
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 56584340) is N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is N#CC(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1F.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is NCUKYVVYVDGWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O3/c19-11-2-3-12(13(20)8-11)15(9-24)26-17(28)5-6-25-14-4-1-10(18(21,22)23)7-16(14)27(29)30/h1-4,7-8,15,25H,5-6H2,(H,26,28).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 428.32 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 56584340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).