[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide

C20H19F5N2NiO3-2 — CID 177218289

IUPAC[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide
SMILES[H]/[C-]=C/c1[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)nc1C=[Ni].[OH-]
InChIInChI=1S/C20H18F5N2O2.Ni.H2O/c1-6-13-10(3)26-18(27-13)17-14(9(2)19(4,29-17)20(23,24)25)11-7-8-12(21)15(22)16(11)28-5;;/h1,3,6-9,14,17H,2,4-5H3,(H,26,27);;1H2/q-1;;/p-1/t9-,14-,17+,19+;;/m0../s1
InChIKeyXYRZWIRIMUBFMS-LWOFSLDISA-M
MW489.07 g/mol
LogP4.48
Rot. Bonds5

About [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide

[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide (PubChem CID 177218289) has the molecular formula C20H19F5N2NiO3-2 and a molecular weight of 489.07 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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide.

Molecular Properties

Compound Name[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide
PubChem CID177218289
Molecular FormulaC20H19F5N2NiO3-2
Molecular Weight489.07 g/mol
Exact Mass488.07
IUPAC Name[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide
SMILES[H]/[C-]=C/c1[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)nc1C=[Ni].[OH-]
InChIInChI=1S/C20H18F5N2O2.Ni.H2O/c1-6-13-10(3)26-18(27-13)17-14(9(2)19(4,29-17)20(23,24)25)11-7-8-12(21)15(22)16(11)28-5;;/h1,3,6-9,14,17H,2,4-5H3,(H,26,27);;1H2/q-1;;/p-1/t9-,14-,17+,19+;;/m0../s1
InChIKeyXYRZWIRIMUBFMS-LWOFSLDISA-M
XLogP4.48
TPSA77.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
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-[(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-[(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
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
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
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181
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
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
CID 176860307
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170
N-[4-carbamoyl-2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-6-yl]-1,3-thiazole-2-carboxamide
CID 176860412
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

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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide?
The IUPAC name of [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide (CID 177218289) is [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide.
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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide?
The canonical SMILES for [2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide is [H]/[C-]=C/c1[nH]c([C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)nc1C=[Ni].[OH-].
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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide?
The InChIKey is XYRZWIRIMUBFMS-LWOFSLDISA-M. The full InChI is InChI=1S/C20H18F5N2O2.Ni.H2O/c1-6-13-10(3)26-18(27-13)17-14(9(2)19(4,29-17)20(23,24)25)11-7-8-12(21)15(22)16(11)28-5;;/h1,3,6-9,14,17H,2,4-5H3,(H,26,27);;1H2/q-1;;/p-1/t9-,14-,17+,19+;;/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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide?
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide has a molecular weight of 489.07 g/mol, XLogP of 4.48, 5 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-ethenyl-1H-imidazol-4-yl]methylidenenickel hydroxide is sourced from PubChem (CID 177218289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).