(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile

C16H17F4NO3 — CID 176905081

IUPAC(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)O[C@@](C)(C(F)(F)F)[C@H]2C)c(OC)c1F
InChIInChI=1S/C16H17F4NO3/c1-8-12(11(7-21)24-15(8,2)16(18,19)20)9-5-6-10(22-3)13(17)14(9)23-4/h5-6,8,11-12H,1-4H3/t8-,11-,12-,15+/m0/s1
InChIKeyYTIXYKCPFLVOCJ-CRKIWWBQSA-N
MW347.31 g/mol
LogP3.81
Rot. Bonds3

About (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile

(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile (PubChem CID 176905081) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
PubChem CID176905081
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Name(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
SMILESCOc1ccc([C@H]2[C@H](C#N)O[C@@](C)(C(F)(F)F)[C@H]2C)c(OC)c1F
InChIInChI=1S/C16H17F4NO3/c1-8-12(11(7-21)24-15(8,2)16(18,19)20)9-5-6-10(22-3)13(17)14(9)23-4/h5-6,8,11-12H,1-4H3/t8-,11-,12-,15+/m0/s1
InChIKeyYTIXYKCPFLVOCJ-CRKIWWBQSA-N
XLogP3.81
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
CID 175556544
(2R)-3-(3-fluoro-4-hydroxy-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
CID 175539899
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928
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
(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
CID 166159855
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
(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
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
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
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211627
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160764

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile (CID 176905081) is (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile is COc1ccc([C@H]2[C@H](C#N)O[C@@](C)(C(F)(F)F)[C@H]2C)c(OC)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The InChIKey is YTIXYKCPFLVOCJ-CRKIWWBQSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-8-12(11(7-21)24-15(8,2)16(18,19)20)9-5-6-10(22-3)13(17)14(9)23-4/h5-6,8,11-12H,1-4H3/t8-,11-,12-,15+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
(2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile has a molecular weight of 347.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3-fluoro-2,4-dimethoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 176905081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).