2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

C20H20ClF3N4O5 — CID 4967366

IUPAC2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N4O5/c1-11(19(30)26-16-9-13(28(31)32)5-7-17(16)33-3)27(2)10-18(29)25-12-4-6-15(21)14(8-12)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyPCEUPGHBPDTMJF-UHFFFAOYSA-N
MW488.85 g/mol
LogP4.17
Rot. Bonds8

About 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 4967366) has the molecular formula C20H20ClF3N4O5 and a molecular weight of 488.85 g/mol. Its IUPAC name is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID4967366
Molecular FormulaC20H20ClF3N4O5
Molecular Weight488.85 g/mol
Exact Mass488.11
IUPAC Name2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N4O5/c1-11(19(30)26-16-9-13(28(31)32)5-7-17(16)33-3)27(2)10-18(29)25-12-4-6-15(21)14(8-12)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyPCEUPGHBPDTMJF-UHFFFAOYSA-N
XLogP4.17
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
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

(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 41093919
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-cyanophenyl)propanamide
CID 46561910
(2R)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(4-cyanophenyl)propanamide
CID 2462077
N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351428
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801808
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898
(2R)-N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]propanamide
CID 52512652
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
(2R)-2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9295189
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46561916
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 4967366) is 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is PCEUPGHBPDTMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O5/c1-11(19(30)26-16-9-13(28(31)32)5-7-17(16)33-3)27(2)10-18(29)25-12-4-6-15(21)14(8-12)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 488.85 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 4967366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).