[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate

C20H22F2N2O4 — CID 66872952

IUPAC[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N(C)C(c1ccc(F)c(F)c1)c1ccc(CO)cn1
InChIInChI=1S/C20H22F2N2O4/c1-12(26)28-20(2,3)19(27)24(4)18(14-6-7-15(21)16(22)9-14)17-8-5-13(11-25)10-23-17/h5-10,18,25H,11H2,1-4H3
InChIKeyRGNFQSVRWDTGTR-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.74
Rot. Bonds6

About [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 66872952) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID66872952
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N(C)C(c1ccc(F)c(F)c1)c1ccc(CO)cn1
InChIInChI=1S/C20H22F2N2O4/c1-12(26)28-20(2,3)19(27)24(4)18(14-6-7-15(21)16(22)9-14)17-8-5-13(11-25)10-23-17/h5-10,18,25H,11H2,1-4H3
InChIKeyRGNFQSVRWDTGTR-UHFFFAOYSA-N
XLogP2.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 66872952) is [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N(C)C(c1ccc(F)c(F)c1)c1ccc(CO)cn1.
What is the InChIKey of [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is RGNFQSVRWDTGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-12(26)28-20(2,3)19(27)24(4)18(14-6-7-15(21)16(22)9-14)17-8-5-13(11-25)10-23-17/h5-10,18,25H,11H2,1-4H3.
What are the key properties of [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 392.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3,4-difluorophenyl)-[5-(hydroxymethyl)-2-pyridinyl]methyl]-methylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 66872952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).