[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

C18H14F2N2O4 — CID 2612539

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14F2N2O4/c1-11(16(23)22-15-5-3-2-4-13(15)10-21)25-17(24)12-6-8-14(9-7-12)26-18(19)20/h2-9,11,18H,1H3,(H,22,23)/t11-/m0/s1
InChIKeyGBGQZERYNXYHMJ-NSHDSACASA-N
MW360.32 g/mol
LogP3.34
Rot. Bonds6

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 2612539) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID2612539
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H14F2N2O4/c1-11(16(23)22-15-5-3-2-4-13(15)10-21)25-17(24)12-6-8-14(9-7-12)26-18(19)20/h2-9,11,18H,1H3,(H,22,23)/t11-/m0/s1
InChIKeyGBGQZERYNXYHMJ-NSHDSACASA-N
XLogP3.34
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[2-(2-cyanoanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7291022
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7234289
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 42936096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
N-(2-cyanophenyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]propanamide
CID 51168369
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
N-(2-cyanophenyl)-2-(4-nitrophenoxy)propanamide
CID 4951222
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (CID 2612539) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is C[C@H](OC(=O)c1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is GBGQZERYNXYHMJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-11(16(23)22-15-5-3-2-4-13(15)10-21)25-17(24)12-6-8-14(9-7-12)26-18(19)20/h2-9,11,18H,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 360.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2612539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).