6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one

C21H22F5NO3 — CID 176996631

IUPAC6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one
SMILESCO[C@H]1[C@@H](c2ccc(F)c(F)c2C)[C@H](c2cc(=O)c(C)c(C)[nH]2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H22F5NO3/c1-9-11(3)27-14(8-15(9)28)18-16(12-6-7-13(22)17(23)10(12)2)19(29-5)20(4,30-18)21(24,25)26/h6-8,16,18-19H,1-5H3,(H,27,28)/t16-,18-,19-,20+/m0/s1
InChIKeyXYHPWUVXXQOGOF-FRYIKTPZSA-N
MW431.40 g/mol
LogP4.77
Rot. Bonds3

About 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one

6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one (PubChem CID 176996631) has the molecular formula C21H22F5NO3 and a molecular weight of 431.40 g/mol. Its IUPAC name is 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one
PubChem CID176996631
Molecular FormulaC21H22F5NO3
Molecular Weight431.40 g/mol
Exact Mass431.15
IUPAC Name6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one
SMILESCO[C@H]1[C@@H](c2ccc(F)c(F)c2C)[C@H](c2cc(=O)c(C)c(C)[nH]2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C21H22F5NO3/c1-9-11(3)27-14(8-15(9)28)18-16(12-6-7-13(22)17(23)10(12)2)19(29-5)20(4,30-18)21(24,25)26/h6-8,16,18-19H,1-5H3,(H,27,28)/t16-,18-,19-,20+/m0/s1
InChIKeyXYHPWUVXXQOGOF-FRYIKTPZSA-N
XLogP4.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one?
The IUPAC name of 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one (CID 176996631) is 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one is CO[C@H]1[C@@H](c2ccc(F)c(F)c2C)[C@H](c2cc(=O)c(C)c(C)[nH]2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one?
The InChIKey is XYHPWUVXXQOGOF-FRYIKTPZSA-N. The full InChI is InChI=1S/C21H22F5NO3/c1-9-11(3)27-14(8-15(9)28)18-16(12-6-7-13(22)17(23)10(12)2)19(29-5)20(4,30-18)21(24,25)26/h6-8,16,18-19H,1-5H3,(H,27,28)/t16-,18-,19-,20+/m0/s1.
What are the key properties of 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one?
6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one has a molecular weight of 431.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methylphenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-2,3-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 176996631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).