4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide

C20H20ClF3N4O4 — CID 46560138

IUPAC4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClF3N4O4/c1-11(2)25-19(30)12-4-7-16(17(8-12)28(31)32)27(3)10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHAQWDHIUGBBFRN-UHFFFAOYSA-N
MW472.85 g/mol
LogP4.48
Rot. Bonds7

About 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide

4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 46560138) has the molecular formula C20H20ClF3N4O4 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID46560138
Molecular FormulaC20H20ClF3N4O4
Molecular Weight472.85 g/mol
Exact Mass472.11
IUPAC Name4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClF3N4O4/c1-11(2)25-19(30)12-4-7-16(17(8-12)28(31)32)27(3)10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyHAQWDHIUGBBFRN-UHFFFAOYSA-N
XLogP4.48
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.85
LogP ≤ 54.48
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

4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-3-nitrobenzamide
CID 9182724
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
2-(4-chloro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183842
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2542503
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015
2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4967366
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
(2R)-N-carbamoyl-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 38349898

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide (CID 46560138) is 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is HAQWDHIUGBBFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O4/c1-11(2)25-19(30)12-4-7-16(17(8-12)28(31)32)27(3)10-18(29)26-13-5-6-15(21)14(9-13)20(22,23)24/h4-9,11H,10H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 472.85 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 46560138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).