1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C32H38F2N6O3 — CID 118881150

IUPAC1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(Cc4ccccc4)C(C(F)F)C3)n2)c1
InChIInChI=1S/C32H38F2N6O3/c1-20-29(28-21(2)38-43-22(28)3)36-31(24-11-8-12-26(15-24)42-19-25(41)16-35-4)37-32(20)40-14-13-39(27(18-40)30(33)34)17-23-9-6-5-7-10-23/h5-12,15,25,27,30,35,41H,13-14,16-19H2,1-4H3
InChIKeyNXSRZMKELLJGNN-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.64
Rot. Bonds11

About 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881150) has the molecular formula C32H38F2N6O3 and a molecular weight of 592.69 g/mol. Its IUPAC name is 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881150
Molecular FormulaC32H38F2N6O3
Molecular Weight592.69 g/mol
Exact Mass592.30
IUPAC Name1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(Cc4ccccc4)C(C(F)F)C3)n2)c1
InChIInChI=1S/C32H38F2N6O3/c1-20-29(28-21(2)38-43-22(28)3)36-31(24-11-8-12-26(15-24)42-19-25(41)16-35-4)37-32(20)40-14-13-39(27(18-40)30(33)34)17-23-9-6-5-7-10-23/h5-12,15,25,27,30,35,41H,13-14,16-19H2,1-4H3
InChIKeyNXSRZMKELLJGNN-UHFFFAOYSA-N
XLogP4.64
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881150) is 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(Cc4ccccc4)C(C(F)F)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NXSRZMKELLJGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O3/c1-20-29(28-21(2)38-43-22(28)3)36-31(24-11-8-12-26(15-24)42-19-25(41)16-35-4)37-32(20)40-14-13-39(27(18-40)30(33)34)17-23-9-6-5-7-10-23/h5-12,15,25,27,30,35,41H,13-14,16-19H2,1-4H3.
What are the key properties of 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 592.69 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-benzyl-3-(difluoromethyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).