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

C22H25F5N2O4 — CID 176996497

IUPAC2-[(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
SMILESCOCCc1c(C)nc([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c1=O
InChIInChI=1S/C22H25F5N2O4/c1-10-15(13-6-7-14(23)16(24)17(13)32-5)18(33-21(10,3)22(25,26)27)19-28-11(2)12(8-9-31-4)20(30)29-19/h6-7,10,15,18H,8-9H2,1-5H3,(H,28,29,30)/t10-,15-,18+,21+/m0/s1
InChIKeyVORWAJVNYGVBEG-TZDAZOALSA-N
MW476.44 g/mol
LogP4.37
Rot. Bonds6

About 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

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 (PubChem CID 176996497) has the molecular formula C22H25F5N2O4 and a molecular weight of 476.44 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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID176996497
Molecular FormulaC22H25F5N2O4
Molecular Weight476.44 g/mol
Exact Mass476.17
IUPAC Name2-[(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
SMILESCOCCc1c(C)nc([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c1=O
InChIInChI=1S/C22H25F5N2O4/c1-10-15(13-6-7-14(23)16(24)17(13)32-5)18(33-21(10,3)22(25,26)27)19-28-11(2)12(8-9-31-4)20(30)29-19/h6-7,10,15,18H,8-9H2,1-5H3,(H,28,29,30)/t10-,15-,18+,21+/m0/s1
InChIKeyVORWAJVNYGVBEG-TZDAZOALSA-N
XLogP4.37
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one with MolForge

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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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 176996497) is 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.
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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one is COCCc1c(C)nc([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)[nH]c1=O.
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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VORWAJVNYGVBEG-TZDAZOALSA-N. The full InChI is InChI=1S/C22H25F5N2O4/c1-10-15(13-6-7-14(23)16(24)17(13)32-5)18(33-21(10,3)22(25,26)27)19-28-11(2)12(8-9-31-4)20(30)29-19/h6-7,10,15,18H,8-9H2,1-5H3,(H,28,29,30)/t10-,15-,18+,21+/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-(2-methoxyethyl)-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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 476.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 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-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 176996497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).