[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C19H23F2N3O4 — CID 55504849

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H23F2N3O4/c1-13-10-14(2)24(22-13)9-8-18(26)27-12-17(25)23(3)11-15-4-6-16(7-5-15)28-19(20)21/h4-7,10,19H,8-9,11-12H2,1-3H3
InChIKeyJECCODJEDFTCJG-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.69
Rot. Bonds9

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55504849) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55504849
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H23F2N3O4/c1-13-10-14(2)24(22-13)9-8-18(26)27-12-17(25)23(3)11-15-4-6-16(7-5-15)28-19(20)21/h4-7,10,19H,8-9,11-12H2,1-3H3
InChIKeyJECCODJEDFTCJG-UHFFFAOYSA-N
XLogP2.69
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55313057
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
2-(3,5-dichlorophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112778072
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea
CID 47033804
2-(3,5-dimethylpyrazol-1-yl)-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide
CID 60966990
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
2-(2-bromophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 112777999
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55504849) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is JECCODJEDFTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-13-10-14(2)24(22-13)9-8-18(26)27-12-17(25)23(3)11-15-4-6-16(7-5-15)28-19(20)21/h4-7,10,19H,8-9,11-12H2,1-3H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 395.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55504849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).