2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one

C21H23F5N2O4 — CID 176996492

IUPAC2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1c([C@H]2[C@H](c3nc(C)c([C@H](C)O)c(=O)[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H23F5N2O4/c1-8-13(11-6-7-12(22)15(23)16(11)31-5)17(32-20(8,4)21(24,25)26)18-27-9(2)14(10(3)29)19(30)28-18/h6-8,10,13,17,29H,1-5H3,(H,27,28,30)/t8-,10-,13-,17+,20+/m0/s1
InChIKeyDBUMZAZEHTXYAD-UMKICTLDSA-N
MW462.42 g/mol
LogP4.23
Rot. Bonds4

About 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one

2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 176996492) has the molecular formula C21H23F5N2O4 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID176996492
Molecular FormulaC21H23F5N2O4
Molecular Weight462.42 g/mol
Exact Mass462.16
IUPAC Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1c([C@H]2[C@H](c3nc(C)c([C@H](C)O)c(=O)[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H23F5N2O4/c1-8-13(11-6-7-12(22)15(23)16(11)31-5)17(32-20(8,4)21(24,25)26)18-27-9(2)14(10(3)29)19(30)28-18/h6-8,10,13,17,29H,1-5H3,(H,27,28,30)/t8-,10-,13-,17+,20+/m0/s1
InChIKeyDBUMZAZEHTXYAD-UMKICTLDSA-N
XLogP4.23
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 176996497
2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177218288
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-d]pyridazine-4-carboxamide
CID 176860220
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
CID 176860388
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 178077998
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
CID 176860307
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide
CID 177218289
2-[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-6-fluoro-1H-benzimidazole-5-carbonitrile
CID 176860221
ethyl 2-[2-[6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-2-methyl-4-oxo-1H-pyridin-3-yl]propoxy]acetate
CID 176996736
methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 176996307
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1S)-1-(1H-pyrazol-5-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161025

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one (CID 176996492) is 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one is COc1c([C@H]2[C@H](c3nc(C)c([C@H](C)O)c(=O)[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is DBUMZAZEHTXYAD-UMKICTLDSA-N. The full InChI is InChI=1S/C21H23F5N2O4/c1-8-13(11-6-7-12(22)15(23)16(11)31-5)17(32-20(8,4)21(24,25)26)18-27-9(2)14(10(3)29)19(30)28-18/h6-8,10,13,17,29H,1-5H3,(H,27,28,30)/t8-,10-,13-,17+,20+/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 462.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 176996492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).