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

C22H17F6N3O2 — CID 176860388

IUPAC2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
SMILESCOc1c([C@H]2[C@H](c3nc4c(C#N)c(F)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H17F6N3O2/c1-9-15(10-4-5-13(24)16(25)18(10)32-3)19(33-21(9,2)22(26,27)28)20-30-14-7-6-12(23)11(8-29)17(14)31-20/h4-7,9,15,19H,1-3H3,(H,30,31)/t9-,15-,19+,21+/m0/s1
InChIKeyWKRVTWMCCRBJMT-VNXQSDSGSA-N
MW469.39 g/mol
LogP5.67
Rot. Bonds3

About 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

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 (PubChem CID 176860388) has the molecular formula C22H17F6N3O2 and a molecular weight of 469.39 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-fluoro-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
PubChem CID176860388
Molecular FormulaC22H17F6N3O2
Molecular Weight469.39 g/mol
Exact Mass469.12
IUPAC Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
SMILESCOc1c([C@H]2[C@H](c3nc4c(C#N)c(F)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H17F6N3O2/c1-9-15(10-4-5-13(24)16(25)18(10)32-3)19(33-21(9,2)22(26,27)28)20-30-14-7-6-12(23)11(8-29)17(14)31-20/h4-7,9,15,19H,1-3H3,(H,30,31)/t9-,15-,19+,21+/m0/s1
InChIKeyWKRVTWMCCRBJMT-VNXQSDSGSA-N
XLogP5.67
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluoro-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 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) is 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.
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-fluoro-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 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 is COc1c([C@H]2[C@H](c3nc4c(C#N)c(F)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
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-fluoro-1H-benzimidazole-4-carbonitrile?
The InChIKey is WKRVTWMCCRBJMT-VNXQSDSGSA-N. The full InChI is InChI=1S/C22H17F6N3O2/c1-9-15(10-4-5-13(24)16(25)18(10)32-3)19(33-21(9,2)22(26,27)28)20-30-14-7-6-12(23)11(8-29)17(14)31-20/h4-7,9,15,19H,1-3H3,(H,30,31)/t9-,15-,19+,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-fluoro-1H-benzimidazole-4-carbonitrile?
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 has a molecular weight of 469.39 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluoro-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 176860388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).