[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate

C18H12F3N3O5 — CID 8018507

IUPAC[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O5/c1-10(29-17(26)12-4-2-11(9-22)3-5-12)16(25)23-15-7-6-13(24(27)28)8-14(15)18(19,20)21/h2-8,10H,1H3,(H,23,25)/t10-/m1/s1
InChIKeyUBCWXBVCSYOUAW-SNVBAGLBSA-N
MW407.30 g/mol
LogP3.67
Rot. Bonds5

About [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate

[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 8018507) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID8018507
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESC[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O5/c1-10(29-17(26)12-4-2-11(9-22)3-5-12)16(25)23-15-7-6-13(24(27)28)8-14(15)18(19,20)21/h2-8,10H,1H3,(H,23,25)/t10-/m1/s1
InChIKeyUBCWXBVCSYOUAW-SNVBAGLBSA-N
XLogP3.67
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.67
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

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 7716976

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate (CID 8018507) is [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate is C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is UBCWXBVCSYOUAW-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c1-10(29-17(26)12-4-2-11(9-22)3-5-12)16(25)23-15-7-6-13(24(27)28)8-14(15)18(19,20)21/h2-8,10H,1H3,(H,23,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate?
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 407.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate is sourced from PubChem (CID 8018507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).