2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid

C21H22F4N2O5 — CID 91210382

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nc(-c2ccc(F)c(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H22F4N2O5/c1-10(2)18-17(20(30)31)26-19(11-3-4-15(22)14(7-11)21(23,24)25)27(18)6-5-13-8-12(28)9-16(29)32-13/h3-4,7,10,12-13,28H,5-6,8-9H2,1-2H3,(H,30,31)/t12-,13-/m1/s1
InChIKeyKQMWZRBIMAJHJK-CHWSQXEVSA-N
MW458.41 g/mol
LogP3.99
Rot. Bonds6

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid

2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 91210382) has the molecular formula C21H22F4N2O5 and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid
PubChem CID91210382
Molecular FormulaC21H22F4N2O5
Molecular Weight458.41 g/mol
Exact Mass458.15
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nc(-c2ccc(F)c(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C21H22F4N2O5/c1-10(2)18-17(20(30)31)26-19(11-3-4-15(22)14(7-11)21(23,24)25)27(18)6-5-13-8-12(28)9-16(29)32-13/h3-4,7,10,12-13,28H,5-6,8-9H2,1-2H3,(H,30,31)/t12-,13-/m1/s1
InChIKeyKQMWZRBIMAJHJK-CHWSQXEVSA-N
XLogP3.99
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid (CID 91210382) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nc(-c2ccc(F)c(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is KQMWZRBIMAJHJK-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H22F4N2O5/c1-10(2)18-17(20(30)31)26-19(11-3-4-15(22)14(7-11)21(23,24)25)27(18)6-5-13-8-12(28)9-16(29)32-13/h3-4,7,10,12-13,28H,5-6,8-9H2,1-2H3,(H,30,31)/t12-,13-/m1/s1.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 458.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 91210382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).