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

C27H32F5NO6 — CID 176996736

IUPACethyl 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
SMILESCCOC(=O)COCC(C)c1c(C)[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cc1=O
InChIInChI=1S/C27H32F5NO6/c1-7-38-20(35)12-37-11-13(2)21-15(4)33-18(10-19(21)34)25-22(14(3)26(5,39-25)27(30,31)32)16-8-9-17(28)23(29)24(16)36-6/h8-10,13-14,22,25H,7,11-12H2,1-6H3,(H,33,34)/t13?,14-,22-,25-,26+/m0/s1
InChIKeyGBVZVVCGWQWDGT-DSRPLUBPSA-N
MW561.54 g/mol
LogP5.47
Rot. Bonds9

About 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

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 (PubChem CID 176996736) has the molecular formula C27H32F5NO6 and a molecular weight of 561.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID176996736
Molecular FormulaC27H32F5NO6
Molecular Weight561.54 g/mol
Exact Mass561.21
IUPAC Nameethyl 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
SMILESCCOC(=O)COCC(C)c1c(C)[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cc1=O
InChIInChI=1S/C27H32F5NO6/c1-7-38-20(35)12-37-11-13(2)21-15(4)33-18(10-19(21)34)25-22(14(3)26(5,39-25)27(30,31)32)16-8-9-17(28)23(29)24(16)36-6/h8-10,13-14,22,25H,7,11-12H2,1-6H3,(H,33,34)/t13?,14-,22-,25-,26+/m0/s1
InChIKeyGBVZVVCGWQWDGT-DSRPLUBPSA-N
XLogP5.47
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
ethyl 2-[2-[2-methyl-6-(5-methyloxolan-2-yl)-4-oxo-1H-pyridin-3-yl]propoxy]acetate
CID 176996600
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
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
N-tert-butyl-2-[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177360214
(2R,3S,4S,5R)-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160437
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
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-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996253
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160222
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COCC(C)c1c(C)[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)cc1=O.
What is the InChIKey of 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?
The InChIKey is GBVZVVCGWQWDGT-DSRPLUBPSA-N. The full InChI is InChI=1S/C27H32F5NO6/c1-7-38-20(35)12-37-11-13(2)21-15(4)33-18(10-19(21)34)25-22(14(3)26(5,39-25)27(30,31)32)16-8-9-17(28)23(29)24(16)36-6/h8-10,13-14,22,25H,7,11-12H2,1-6H3,(H,33,34)/t13?,14-,22-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.54 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176996736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).