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

C31H37F3N4O3 — CID 147315118

IUPAC1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
SMILESCc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CCF)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H37F3N4O3/c1-21-29(38(25-6-4-3-5-7-25)35-31(21)40-20-22-10-13-36(2)14-11-22)18-26(39)16-24-19-37(15-12-32)41-30(24)23-8-9-27(33)28(34)17-23/h3-9,17,22,24,30H,10-16,18-20H2,1-2H3/t24-,30+/m1/s1
InChIKeyCYSFMPFYBWXNTH-HLADLETHSA-N
MW570.66 g/mol
LogP5.26
Rot. Bonds11

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

1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147315118) has the molecular formula C31H37F3N4O3 and a molecular weight of 570.66 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147315118
Molecular FormulaC31H37F3N4O3
Molecular Weight570.66 g/mol
Exact Mass570.28
IUPAC Name1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one
SMILESCc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CCF)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H37F3N4O3/c1-21-29(38(25-6-4-3-5-7-25)35-31(21)40-20-22-10-13-36(2)14-11-22)18-26(39)16-24-19-37(15-12-32)41-30(24)23-8-9-27(33)28(34)17-23/h3-9,17,22,24,30H,10-16,18-20H2,1-2H3/t24-,30+/m1/s1
InChIKeyCYSFMPFYBWXNTH-HLADLETHSA-N
XLogP5.26
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one (CID 147315118) is 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is Cc1c(OCC2CCN(C)CC2)nn(-c2ccccc2)c1CC(=O)C[C@@H]1CN(CCF)O[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is CYSFMPFYBWXNTH-HLADLETHSA-N. The full InChI is InChI=1S/C31H37F3N4O3/c1-21-29(38(25-6-4-3-5-7-25)35-31(21)40-20-22-10-13-36(2)14-11-22)18-26(39)16-24-19-37(15-12-32)41-30(24)23-8-9-27(33)28(34)17-23/h3-9,17,22,24,30H,10-16,18-20H2,1-2H3/t24-,30+/m1/s1.
What are the key properties of 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one?
1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 570.66 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-fluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[(1-methylpiperidin-4-yl)methoxy]-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147315118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).