N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C19H17F5N4O4 — CID 55502080

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCNC(=O)C(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F5N4O4/c1-25-18(30)17(10-2-4-12(20)13(21)8-10)27-16(29)6-7-26-14-5-3-11(19(22,23)24)9-15(14)28(31)32/h2-5,8-9,17,26H,6-7H2,1H3,(H,25,30)(H,27,29)
InChIKeyKFVXUHUNOFOBIU-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.30
Rot. Bonds8

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 55502080) has the molecular formula C19H17F5N4O4 and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID55502080
Molecular FormulaC19H17F5N4O4
Molecular Weight460.36 g/mol
Exact Mass460.12
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCNC(=O)C(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F5N4O4/c1-25-18(30)17(10-2-4-12(20)13(21)8-10)27-16(29)6-7-26-14-5-3-11(19(22,23)24)9-15(14)28(31)32/h2-5,8-9,17,26H,6-7H2,1H3,(H,25,30)(H,27,29)
InChIKeyKFVXUHUNOFOBIU-UHFFFAOYSA-N
XLogP3.30
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 55483213
N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 56584340
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
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
2,2-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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 55502080) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CNC(=O)C(NC(=O)CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is KFVXUHUNOFOBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O4/c1-25-18(30)17(10-2-4-12(20)13(21)8-10)27-16(29)6-7-26-14-5-3-11(19(22,23)24)9-15(14)28(31)32/h2-5,8-9,17,26H,6-7H2,1H3,(H,25,30)(H,27,29).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 460.36 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 55502080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).