1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one

C32H36F4N4O4 — CID 149082197

IUPAC1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCC(=O)N1CCC(COc2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)CC1
InChIInChI=1S/C32H36F4N4O4/c1-20-29(16-26(42)14-24-17-39(18-30(35)36)44-31(24)23-8-9-27(33)28(34)15-23)40(25-6-4-3-5-7-25)37-32(20)43-19-22-10-12-38(13-11-22)21(2)41/h3-9,15,22,24,30-31H,10-14,16-19H2,1-2H3/t24-,31+/m1/s1
InChIKeyQQNUXXIZHNUSOG-XJFCNFDWSA-N
MW616.66 g/mol
LogP5.47
Rot. Bonds11

About 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one

1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one (PubChem CID 149082197) has the molecular formula C32H36F4N4O4 and a molecular weight of 616.66 g/mol. Its IUPAC name is 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one
PubChem CID149082197
Molecular FormulaC32H36F4N4O4
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Name1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one
SMILESCC(=O)N1CCC(COc2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)CC1
InChIInChI=1S/C32H36F4N4O4/c1-20-29(16-26(42)14-24-17-39(18-30(35)36)44-31(24)23-8-9-27(33)28(34)15-23)40(25-6-4-3-5-7-25)37-32(20)43-19-22-10-12-38(13-11-22)21(2)41/h3-9,15,22,24,30-31H,10-14,16-19H2,1-2H3/t24-,31+/m1/s1
InChIKeyQQNUXXIZHNUSOG-XJFCNFDWSA-N
XLogP5.47
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one?
The IUPAC name of 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one (CID 149082197) is 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one?
The canonical SMILES for 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one is CC(=O)N1CCC(COc2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CC(F)F)O[C@H]3c3ccc(F)c(F)c3)c2C)CC1.
What is the InChIKey of 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one?
The InChIKey is QQNUXXIZHNUSOG-XJFCNFDWSA-N. The full InChI is InChI=1S/C32H36F4N4O4/c1-20-29(16-26(42)14-24-17-39(18-30(35)36)44-31(24)23-8-9-27(33)28(34)15-23)40(25-6-4-3-5-7-25)37-32(20)43-19-22-10-12-38(13-11-22)21(2)41/h3-9,15,22,24,30-31H,10-14,16-19H2,1-2H3/t24-,31+/m1/s1.
What are the key properties of 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one?
1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one has a molecular weight of 616.66 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-acetylpiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5R)-2-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-1,2-oxazolidin-4-yl]propan-2-one is sourced from PubChem (CID 149082197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).