2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide

C20H22F3N3O4 — CID 52690735

IUPAC2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
SMILESCc1cc(CN(C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc(C)c1OCC(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c1-13-8-15(9-14(2)19(13)30-12-20(21,22)23)10-25(3)11-18(27)24-16-6-4-5-7-17(16)26(28)29/h4-9H,10-12H2,1-3H3,(H,24,27)
InChIKeyKBUWLPDTLPNMSL-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.22
Rot. Bonds8

About 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide

2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide (PubChem CID 52690735) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
PubChem CID52690735
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide
SMILESCc1cc(CN(C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc(C)c1OCC(F)(F)F
InChIInChI=1S/C20H22F3N3O4/c1-13-8-15(9-14(2)19(13)30-12-20(21,22)23)10-25(3)11-18(27)24-16-6-4-5-7-17(16)26(28)29/h4-9H,10-12H2,1-3H3,(H,24,27)
InChIKeyKBUWLPDTLPNMSL-UHFFFAOYSA-N
XLogP4.22
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-(2,6-dichlorophenyl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
CID 52690847
2-[(3-fluorophenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 8961830
N-(3-cyanothiophen-2-yl)-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetamide
CID 55861159
N-(3-chloro-2-methylphenyl)-2-[[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]amino]acetamide
CID 60524139
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 55861670
2-chloro-N'-[2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]acetyl]benzohydrazide
CID 52690938
2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)acetamide
CID 8965861
N-(2-nitrophenyl)-2-(N,2,5-trimethylanilino)acetamide
CID 47060051
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 9136571
S-[2-(2-nitroanilino)-2-oxoethyl] N-(4-fluoro-2-methylphenyl)-N-methylcarbamothioate
CID 11545317
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide (CID 52690735) is 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide is Cc1cc(CN(C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc(C)c1OCC(F)(F)F.
What is the InChIKey of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide?
The InChIKey is KBUWLPDTLPNMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-13-8-15(9-14(2)19(13)30-12-20(21,22)23)10-25(3)11-18(27)24-16-6-4-5-7-17(16)26(28)29/h4-9H,10-12H2,1-3H3,(H,24,27).
What are the key properties of 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide?
2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide has a molecular weight of 425.41 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 52690735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).