(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one

C26H26ClFN4O3 — CID 59485841

IUPAC(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2[C@H](CN3CCN(c4cc(F)ccn4)CC3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClFN4O3/c1-34-22-4-2-3-18(15-22)25-23(35-26(33)32(25)21-7-5-19(27)6-8-21)17-30-11-13-31(14-12-30)24-16-20(28)9-10-29-24/h2-10,15-16,23,25H,11-14,17H2,1H3/t23-,25-/m0/s1
InChIKeyOSHBULFOALKBCO-ZCYQVOJMSA-N
MW496.97 g/mol
LogP4.77
Rot. Bonds6

About (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one

(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 59485841) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID59485841
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2[C@H](CN3CCN(c4cc(F)ccn4)CC3)OC(=O)N2c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClFN4O3/c1-34-22-4-2-3-18(15-22)25-23(35-26(33)32(25)21-7-5-19(27)6-8-21)17-30-11-13-31(14-12-30)24-16-20(28)9-10-29-24/h2-10,15-16,23,25H,11-14,17H2,1H3/t23-,25-/m0/s1
InChIKeyOSHBULFOALKBCO-ZCYQVOJMSA-N
XLogP4.77
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one (CID 59485841) is (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one is COc1cccc([C@H]2[C@H](CN3CCN(c4cc(F)ccn4)CC3)OC(=O)N2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is OSHBULFOALKBCO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-34-22-4-2-3-18(15-22)25-23(35-26(33)32(25)21-7-5-19(27)6-8-21)17-30-11-13-31(14-12-30)24-16-20(28)9-10-29-24/h2-10,15-16,23,25H,11-14,17H2,1H3/t23-,25-/m0/s1.
What are the key properties of (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one?
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 496.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(4-chlorophenyl)-5-[[4-(4-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 59485841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).