N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C25H28F3N3O4 — CID 23404031

IUPACN-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@H](CO)N4CCCC(F)(F)C4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H28F3N3O4/c1-16(33)29-12-20-13-31(24(34)35-20)19-7-8-21(22(26)11-19)17-3-5-18(6-4-17)23(14-32)30-10-2-9-25(27,28)15-30/h3-8,11,20,23,32H,2,9-10,12-15H2,1H3,(H,29,33)/t20-,23-/m0/s1
InChIKeyYPBNSDWTKGQQTL-REWPJTCUSA-N
MW491.51 g/mol
LogP3.72
Rot. Bonds7

About N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23404031) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23404031
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC NameN-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@H](CO)N4CCCC(F)(F)C4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C25H28F3N3O4/c1-16(33)29-12-20-13-31(24(34)35-20)19-7-8-21(22(26)11-19)17-3-5-18(6-4-17)23(14-32)30-10-2-9-25(27,28)15-30/h3-8,11,20,23,32H,2,9-10,12-15H2,1H3,(H,29,33)/t20-,23-/m0/s1
InChIKeyYPBNSDWTKGQQTL-REWPJTCUSA-N
XLogP3.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23404031) is N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc([C@H](CO)N4CCCC(F)(F)C4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is YPBNSDWTKGQQTL-REWPJTCUSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-16(33)29-12-20-13-31(24(34)35-20)19-7-8-21(22(26)11-19)17-3-5-18(6-4-17)23(14-32)30-10-2-9-25(27,28)15-30/h3-8,11,20,23,32H,2,9-10,12-15H2,1H3,(H,29,33)/t20-,23-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 491.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(1R)-1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23404031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).