N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide

C29H36FN3O4 — CID 68674439

IUPACN-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)NC[C@H]2CN(c3cccc(F)c3C3CCNCC3)C(=O)O2)cc1
InChIInChI=1S/C29H36FN3O4/c1-19(2)16-20-6-8-21(9-7-20)26(34)10-11-27(35)32-17-23-18-33(29(36)37-23)25-5-3-4-24(30)28(25)22-12-14-31-15-13-22/h3-9,19,22-23,31H,10-18H2,1-2H3,(H,32,35)/t23-/m0/s1
InChIKeyRXXZLXHTIAQRCA-QHCPKHFHSA-N
MW509.62 g/mol
LogP4.60
Rot. Bonds10

About N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide

N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide (PubChem CID 68674439) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
PubChem CID68674439
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC NameN-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)NC[C@H]2CN(c3cccc(F)c3C3CCNCC3)C(=O)O2)cc1
InChIInChI=1S/C29H36FN3O4/c1-19(2)16-20-6-8-21(9-7-20)26(34)10-11-27(35)32-17-23-18-33(29(36)37-23)25-5-3-4-24(30)28(25)22-12-14-31-15-13-22/h3-9,19,22-23,31H,10-18H2,1-2H3,(H,32,35)/t23-/m0/s1
InChIKeyRXXZLXHTIAQRCA-QHCPKHFHSA-N
XLogP4.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(5S)-3-(3-fluoro-2-pyrrolidin-3-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-phenylbutanamide
CID 68674342
4-(2,4-dimethylphenyl)-N-[[3-(3-fluoro-2-pyrrolidin-3-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 68675773
N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 6482336
N-[[3-(3-fluoro-4-morpholin-2-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 20842786
N-[[(5S)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 20842805
4-(4-acetamidophenyl)-N-[[(5S)-3-[2-(3-fluoropiperidin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 68676321
N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide
CID 85097039
4-(2,4-dimethylphenyl)-N-[[3-(3-fluoro-2-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 68676533
4-(2-fluorophenyl)-4-oxo-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]butanamide
CID 110632616
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 120948573
tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898133
N-[[3-(3-fluoro-2-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-naphthalen-1-yl-4-oxobutanamide
CID 90830420

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?
The IUPAC name of N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide (CID 68674439) is N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?
The canonical SMILES for N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide is CC(C)Cc1ccc(C(=O)CCC(=O)NC[C@H]2CN(c3cccc(F)c3C3CCNCC3)C(=O)O2)cc1.
What is the InChIKey of N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?
The InChIKey is RXXZLXHTIAQRCA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-19(2)16-20-6-8-21(9-7-20)26(34)10-11-27(35)32-17-23-18-33(29(36)37-23)25-5-3-4-24(30)28(25)22-12-14-31-15-13-22/h3-9,19,22-23,31H,10-18H2,1-2H3,(H,32,35)/t23-/m0/s1.
What are the key properties of N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide?
N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide has a molecular weight of 509.62 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(3-fluoro-2-piperidin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 68674439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).