[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C21H21F3N2O5 — CID 43028197

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(OC(F)F)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H21F3N2O5/c1-13(20(29)26(2)12-14-5-3-7-16(22)9-14)30-18(27)11-25-19(28)15-6-4-8-17(10-15)31-21(23)24/h3-10,13,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyYQMGXUIVODNWCJ-UHFFFAOYSA-N
MW438.40 g/mol
LogP2.75
Rot. Bonds9

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 43028197) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID43028197
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(OC(F)F)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H21F3N2O5/c1-13(20(29)26(2)12-14-5-3-7-16(22)9-14)30-18(27)11-25-19(28)15-6-4-8-17(10-15)31-21(23)24/h3-10,13,21H,11-12H2,1-2H3,(H,25,28)
InChIKeyYQMGXUIVODNWCJ-UHFFFAOYSA-N
XLogP2.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 55373690
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 55320574
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55373200
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662715
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7807993
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
3-(difluoromethoxy)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 136577410
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662888

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 43028197) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is CC(OC(=O)CNC(=O)c1cccc(OC(F)F)c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is YQMGXUIVODNWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-13(20(29)26(2)12-14-5-3-7-16(22)9-14)30-18(27)11-25-19(28)15-6-4-8-17(10-15)31-21(23)24/h3-10,13,21H,11-12H2,1-2H3,(H,25,28).
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 438.40 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 43028197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).