3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one

C23H26ClFN2O2 — CID 23029007

IUPAC3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1
InChIInChI=1S/C23H26ClFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2
InChIKeyPWMDQOYRMVJZMN-UHFFFAOYSA-N
MW416.92 g/mol
LogP4.75
Rot. Bonds6

About 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one

3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 23029007) has the molecular formula C23H26ClFN2O2 and a molecular weight of 416.92 g/mol. Its IUPAC name is 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID23029007
Molecular FormulaC23H26ClFN2O2
Molecular Weight416.92 g/mol
Exact Mass416.17
IUPAC Name3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1
InChIInChI=1S/C23H26ClFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2
InChIKeyPWMDQOYRMVJZMN-UHFFFAOYSA-N
XLogP4.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one (CID 23029007) is 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one is O=C1OC(CN2CCC(Cc3cc(F)ccc3Cl)CC2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is PWMDQOYRMVJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN2O2/c24-22-7-6-20(25)13-19(22)12-17-8-10-26(11-9-17)15-21-16-27(23(28)29-21)14-18-4-2-1-3-5-18/h1-7,13,17,21H,8-12,14-16H2.
What are the key properties of 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one?
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 416.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23029007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).