5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H27F7N6O4 — CID 123612820

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)noc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C31H27F7N6O4/c1-14-25(16(3)48-42-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)41-24(23)13-44-15(2)26(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,26H,11-13H2,1-4H3
InChIKeyRTVHYGHDQGZVQI-UHFFFAOYSA-N
MW680.58 g/mol
LogP7.10
Rot. Bonds7

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123612820) has the molecular formula C31H27F7N6O4 and a molecular weight of 680.58 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID123612820
Molecular FormulaC31H27F7N6O4
Molecular Weight680.58 g/mol
Exact Mass680.20
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ncc(-c2c(C)noc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
InChIInChI=1S/C31H27F7N6O4/c1-14-25(16(3)48-42-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)41-24(23)13-44-15(2)26(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,26H,11-13H2,1-4H3
InChIKeyRTVHYGHDQGZVQI-UHFFFAOYSA-N
XLogP7.10
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123612820) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ncc(-c2c(C)noc2C)cc1-c1cnc(N2CC(F)C2)nc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is RTVHYGHDQGZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F7N6O4/c1-14-25(16(3)48-42-14)18-7-22(27(46-4)39-9-18)23-10-40-28(43-11-21(32)12-43)41-24(23)13-44-15(2)26(47-29(44)45)17-5-19(30(33,34)35)8-20(6-17)31(36,37)38/h5-10,15,21,26H,11-13H2,1-4H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 680.58 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]-2-(3-fluoroazetidin-1-yl)pyrimidin-4-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123612820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).