benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

C28H25F5O4 — CID 156750332

IUPACbenzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCc2ccccc2)[C@@H](C(=O)OCc2ccccc2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C28H25F5O4/c1-17-22(20-13-14-21(29)23(30)24(20)35-15-18-9-5-3-6-10-18)25(37-27(17,2)28(31,32)33)26(34)36-16-19-11-7-4-8-12-19/h3-14,17,22,25H,15-16H2,1-2H3/t17-,22-,25-,27+/m0/s1
InChIKeyZKKLEWKSJNNWTJ-SZZNSNADSA-N
MW520.49 g/mol
LogP6.73
Rot. Bonds7

About benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 156750332) has the molecular formula C28H25F5O4 and a molecular weight of 520.49 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID156750332
Molecular FormulaC28H25F5O4
Molecular Weight520.49 g/mol
Exact Mass520.17
IUPAC Namebenzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCc2ccccc2)[C@@H](C(=O)OCc2ccccc2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C28H25F5O4/c1-17-22(20-13-14-21(29)23(30)24(20)35-15-18-9-5-3-6-10-18)25(37-27(17,2)28(31,32)33)26(34)36-16-19-11-7-4-8-12-19/h3-14,17,22,25H,15-16H2,1-2H3/t17-,22-,25-,27+/m0/s1
InChIKeyZKKLEWKSJNNWTJ-SZZNSNADSA-N
XLogP6.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate 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

(2R,3S,4S,5R)-3-(2-ethoxy-4-fluoro-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 166159084
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161102
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221149
4-[(2R,3R,4R,5R)-3-(2-ethoxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]imino-1-hydroxypyridine-2-carboxamide
CID 169046644
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(oxetan-3-ylmethoxy)phenyl]-4,5-dimethyl-N-pyridin-3-yl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211857
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-(1-fluoro-2-hydroxypropan-2-yl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211542
(2R,3R,4S,5S)-N-(3-carbamoylphenyl)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 156535680
(2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 177218068
(3S,4S,5R)-3-(4-fluoro-2-hydroxy-3-methylphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 172526801
3-deuterio-4-[[(2S,3R,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047154
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-methylpyridine-2-carboxamide
CID 169046652
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 156750332) is benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is C[C@H]1[C@@H](c2ccc(F)c(F)c2OCc2ccccc2)[C@@H](C(=O)OCc2ccccc2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is ZKKLEWKSJNNWTJ-SZZNSNADSA-N. The full InChI is InChI=1S/C28H25F5O4/c1-17-22(20-13-14-21(29)23(30)24(20)35-15-18-9-5-3-6-10-18)25(37-27(17,2)28(31,32)33)26(34)36-16-19-11-7-4-8-12-19/h3-14,17,22,25H,15-16H2,1-2H3/t17-,22-,25-,27+/m0/s1.
What are the key properties of benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 520.49 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R)-3-(3,4-difluoro-2-phenylmethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 156750332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).