(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C20H20BrF3N4O2 — CID 118600339

IUPAC(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ncc3Br)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N4O2/c1-11-6-13(8-14(7-11)20(22,23)24)17-12(2)28(19(29)30-17)10-16-15(21)9-25-18(26-16)27-4-3-5-27/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXSOIYASUCHMGFL-SJCJKPOMSA-N
MW485.30 g/mol
LogP4.86
Rot. Bonds4

About (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 118600339) has the molecular formula C20H20BrF3N4O2 and a molecular weight of 485.30 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID118600339
Molecular FormulaC20H20BrF3N4O2
Molecular Weight485.30 g/mol
Exact Mass484.07
IUPAC Name(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ncc3Br)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20BrF3N4O2/c1-11-6-13(8-14(7-11)20(22,23)24)17-12(2)28(19(29)30-17)10-16-15(21)9-25-18(26-16)27-4-3-5-27/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17-/m0/s1
InChIKeyXSOIYASUCHMGFL-SJCJKPOMSA-N
XLogP4.86
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 118600339) is (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3nc(N4CCC4)ncc3Br)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is XSOIYASUCHMGFL-SJCJKPOMSA-N. The full InChI is InChI=1S/C20H20BrF3N4O2/c1-11-6-13(8-14(7-11)20(22,23)24)17-12(2)28(19(29)30-17)10-16-15(21)9-25-18(26-16)27-4-3-5-27/h6-9,12,17H,3-5,10H2,1-2H3/t12-,17-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 485.30 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(azetidin-1-yl)-5-bromopyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118600339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).