(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H28FN3O4 — CID 159765243

IUPAC(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(C[C@@H](C)c2cccc(O[C@H]3CCOC3)c2)ncc1F
InChIInChI=1S/C23H28FN3O4/c1-14(2)20-13-30-23(28)27(20)22-19(24)11-25-21(26-22)9-15(3)16-5-4-6-17(10-16)31-18-7-8-29-12-18/h4-6,10-11,14-15,18,20H,7-9,12-13H2,1-3H3/t15-,18+,20-/m1/s1
InChIKeyNFKKCQAEKUBOBY-MOXGXCLJSA-N
MW429.49 g/mol
LogP4.11
Rot. Bonds7

About (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 159765243) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID159765243
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1nc(C[C@@H](C)c2cccc(O[C@H]3CCOC3)c2)ncc1F
InChIInChI=1S/C23H28FN3O4/c1-14(2)20-13-30-23(28)27(20)22-19(24)11-25-21(26-22)9-15(3)16-5-4-6-17(10-16)31-18-7-8-29-12-18/h4-6,10-11,14-15,18,20H,7-9,12-13H2,1-3H3/t15-,18+,20-/m1/s1
InChIKeyNFKKCQAEKUBOBY-MOXGXCLJSA-N
XLogP4.11
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-3-[2-[(2R)-2-[4-(difluoromethyl)-2-fluorophenyl]propyl]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 149124074
(4R)-3-[5-fluoro-2-[(2R)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]propyl]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 159207635
(4R)-3-[2-[(2R)-2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]propyl]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 147389993
(1R)-1-[3-[(3R)-oxolan-3-yl]oxyphenyl]ethanamine
CID 67021938
(4S)-3-[2-[[(1S)-1-(3-cyclohexyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349526
(4S)-3-[2-[[(1S)-1-(3-cycloheptyloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349515
(4R)-3-[2-[[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90414212
(4S)-3-[2-[1-[4-(oxan-4-yloxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489992
3-[3-(oxetan-3-yloxy)phenyl]butanal
CID 117314315
3-[3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]phenoxy]oxolane
CID 158639413
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
(4S)-3-[5-fluoro-2-[[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542188

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 159765243) is (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1nc(C[C@@H](C)c2cccc(O[C@H]3CCOC3)c2)ncc1F.
What is the InChIKey of (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NFKKCQAEKUBOBY-MOXGXCLJSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-14(2)20-13-30-23(28)27(20)22-19(24)11-25-21(26-22)9-15(3)16-5-4-6-17(10-16)31-18-7-8-29-12-18/h4-6,10-11,14-15,18,20H,7-9,12-13H2,1-3H3/t15-,18+,20-/m1/s1.
What are the key properties of (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 429.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-fluoro-2-[(2R)-2-[3-[(3S)-oxolan-3-yl]oxyphenyl]propyl]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 159765243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).