N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide

C17H17ClF3N5O4 — CID 86881317

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H17ClF3N5O4/c1-16(2,25-8-11(7-22-25)26(29)30)15(28)24(3)9-14(27)23-10-4-5-13(18)12(6-10)17(19,20)21/h4-8H,9H2,1-3H3,(H,23,27)
InChIKeyWIYRUEVGUGXRSS-UHFFFAOYSA-N
MW447.80 g/mol
LogP3.30
Rot. Bonds6

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 86881317) has the molecular formula C17H17ClF3N5O4 and a molecular weight of 447.80 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID86881317
Molecular FormulaC17H17ClF3N5O4
Molecular Weight447.80 g/mol
Exact Mass447.09
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H17ClF3N5O4/c1-16(2,25-8-11(7-22-25)26(29)30)15(28)24(3)9-14(27)23-10-4-5-13(18)12(6-10)17(19,20)21/h4-8H,9H2,1-3H3,(H,23,27)
InChIKeyWIYRUEVGUGXRSS-UHFFFAOYSA-N
XLogP3.30
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethylpentanamide
CID 119683177
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46565159
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
2-[(2-amino-2-methylpropyl)-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 120847415
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
N-(3,4-dichlorophenyl)-2-[methyl-[(3-nitrophenyl)carbamoyl]amino]acetamide
CID 31680461
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide (CID 86881317) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C(C)(C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is WIYRUEVGUGXRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O4/c1-16(2,25-8-11(7-22-25)26(29)30)15(28)24(3)9-14(27)23-10-4-5-13(18)12(6-10)17(19,20)21/h4-8H,9H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 447.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,2-dimethyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 86881317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).