ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate

C33H33F5N4O5 — CID 118600414

IUPACethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1c1ccc(OC)c(-c2cnc(N3CC(F)(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C33H33F5N4O5/c1-5-46-29(43)24-12-22(24)19-6-7-27(45-4)23(11-19)25-13-39-30(41-15-32(34,35)16-41)40-26(25)14-42-18(3)28(47-31(42)44)20-8-17(2)9-21(10-20)33(36,37)38/h6-11,13,18,22,24,28H,5,12,14-16H2,1-4H3/t18-,22?,24+,28-/m0/s1
InChIKeyOMPQFNAWADLJAU-WOXIUCOQSA-N
MW660.64 g/mol
LogP6.68
Rot. Bonds9

About ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate

ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 118600414) has the molecular formula C33H33F5N4O5 and a molecular weight of 660.64 g/mol. Its IUPAC name is ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID118600414
Molecular FormulaC33H33F5N4O5
Molecular Weight660.64 g/mol
Exact Mass660.24
IUPAC Nameethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC1c1ccc(OC)c(-c2cnc(N3CC(F)(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C33H33F5N4O5/c1-5-46-29(43)24-12-22(24)19-6-7-27(45-4)23(11-19)25-13-39-30(41-15-32(34,35)16-41)40-26(25)14-42-18(3)28(47-31(42)44)20-8-17(2)9-21(10-20)33(36,37)38/h6-11,13,18,22,24,28H,5,12,14-16H2,1-4H3/t18-,22?,24+,28-/m0/s1
InChIKeyOMPQFNAWADLJAU-WOXIUCOQSA-N
XLogP6.68
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate (CID 118600414) is ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1CC1c1ccc(OC)c(-c2cnc(N3CC(F)(F)C3)nc2CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is OMPQFNAWADLJAU-WOXIUCOQSA-N. The full InChI is InChI=1S/C33H33F5N4O5/c1-5-46-29(43)24-12-22(24)19-6-7-27(45-4)23(11-19)25-13-39-30(41-15-32(34,35)16-41)40-26(25)14-42-18(3)28(47-31(42)44)20-8-17(2)9-21(10-20)33(36,37)38/h6-11,13,18,22,24,28H,5,12,14-16H2,1-4H3/t18-,22?,24+,28-/m0/s1.
What are the key properties of ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 660.64 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-[3-[2-(3,3-difluoroazetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118600414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).