[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate

C19H18F4N2O3 — CID 97254161

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate
SMILESC[C@H](OC(=O)[C@@H](c1c(F)cccc1F)N(C)C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H18F4N2O3/c1-10(18(26)24-15-9-11(20)7-8-12(15)21)28-19(27)17(25(2)3)16-13(22)5-4-6-14(16)23/h4-10,17H,1-3H3,(H,24,26)/t10-,17+/m0/s1
InChIKeyOPFWXFYZOLONSI-DYZYQPBXSA-N
MW398.36 g/mol
LogP3.42
Rot. Bonds6

About [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate (PubChem CID 97254161) has the molecular formula C19H18F4N2O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate
PubChem CID97254161
Molecular FormulaC19H18F4N2O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate
SMILESC[C@H](OC(=O)[C@@H](c1c(F)cccc1F)N(C)C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H18F4N2O3/c1-10(18(26)24-15-9-11(20)7-8-12(15)21)28-19(27)17(25(2)3)16-13(22)5-4-6-14(16)23/h4-10,17H,1-3H3,(H,24,26)/t10-,17+/m0/s1
InChIKeyOPFWXFYZOLONSI-DYZYQPBXSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-difluorophenyl)-2-(2-fluorophenoxy)propanamide
CID 86909512
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
CID 55420222
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 46684955
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383653
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736140
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(2-methylpropoxy)benzoate
CID 46625288
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate (CID 97254161) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate is C[C@H](OC(=O)[C@@H](c1c(F)cccc1F)N(C)C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate?
The InChIKey is OPFWXFYZOLONSI-DYZYQPBXSA-N. The full InChI is InChI=1S/C19H18F4N2O3/c1-10(18(26)24-15-9-11(20)7-8-12(15)21)28-19(27)17(25(2)3)16-13(22)5-4-6-14(16)23/h4-10,17H,1-3H3,(H,24,26)/t10-,17+/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate has a molecular weight of 398.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate is sourced from PubChem (CID 97254161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).