(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one

C24H31FN2O2 — CID 90272626

IUPAC(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccc(F)cc2)N1CCC1CCN(C[C@@H]2C=CC=CC2)CC1
InChIInChI=1S/C24H31FN2O2/c25-22-8-6-20(7-9-22)16-23-18-29-24(28)27(23)15-12-19-10-13-26(14-11-19)17-21-4-2-1-3-5-21/h1-4,6-9,19,21,23H,5,10-18H2/t21-,23+/m1/s1
InChIKeyUIZAZCHWAODUIB-GGAORHGYSA-N
MW398.52 g/mol
LogP4.42
Rot. Bonds7

About (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 90272626) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID90272626
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccc(F)cc2)N1CCC1CCN(C[C@@H]2C=CC=CC2)CC1
InChIInChI=1S/C24H31FN2O2/c25-22-8-6-20(7-9-22)16-23-18-29-24(28)27(23)15-12-19-10-13-26(14-11-19)17-21-4-2-1-3-5-21/h1-4,6-9,19,21,23H,5,10-18H2/t21-,23+/m1/s1
InChIKeyUIZAZCHWAODUIB-GGAORHGYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one (CID 90272626) is (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccc(F)cc2)N1CCC1CCN(C[C@@H]2C=CC=CC2)CC1.
What is the InChIKey of (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is UIZAZCHWAODUIB-GGAORHGYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c25-22-8-6-20(7-9-22)16-23-18-29-24(28)27(23)15-12-19-10-13-26(14-11-19)17-21-4-2-1-3-5-21/h1-4,6-9,19,21,23H,5,10-18H2/t21-,23+/m1/s1.
What are the key properties of (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 398.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[[(1S)-cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]ethyl]-4-[(4-fluorophenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90272626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).