(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one

C17H22F3N3O6 — CID 155073765

IUPAC(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
SMILESCN1C[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(c2cc(C(F)(F)F)ccn2)C1=O
InChIInChI=1S/C17H22F3N3O6/c1-22-6-12(29-10-4-8(7-24)13(25)15(27)14(10)26)23(16(22)28)11-5-9(2-3-21-11)17(18,19)20/h2-3,5,8,10,12-15,24-27H,4,6-7H2,1H3/t8-,10+,12-,13-,14+,15+/m1/s1
InChIKeyLOJOVUXZPFZRHG-UHIWYIMESA-N
MW421.37 g/mol
LogP-0.22
Rot. Bonds4

About (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one

(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one (PubChem CID 155073765) has the molecular formula C17H22F3N3O6 and a molecular weight of 421.37 g/mol. Its IUPAC name is (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one.

Molecular Properties

Compound Name(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
PubChem CID155073765
Molecular FormulaC17H22F3N3O6
Molecular Weight421.37 g/mol
Exact Mass421.15
IUPAC Name(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
SMILESCN1C[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(c2cc(C(F)(F)F)ccn2)C1=O
InChIInChI=1S/C17H22F3N3O6/c1-22-6-12(29-10-4-8(7-24)13(25)15(27)14(10)26)23(16(22)28)11-5-9(2-3-21-11)17(18,19)20/h2-3,5,8,10,12-15,24-27H,4,6-7H2,1H3/t8-,10+,12-,13-,14+,15+/m1/s1
InChIKeyLOJOVUXZPFZRHG-UHIWYIMESA-N
XLogP-0.22
TPSA126.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one?
The IUPAC name of (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one (CID 155073765) is (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one.
What is the SMILES notation for (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one?
The canonical SMILES for (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one is CN1C[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N(c2cc(C(F)(F)F)ccn2)C1=O.
What is the InChIKey of (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one?
The InChIKey is LOJOVUXZPFZRHG-UHIWYIMESA-N. The full InChI is InChI=1S/C17H22F3N3O6/c1-22-6-12(29-10-4-8(7-24)13(25)15(27)14(10)26)23(16(22)28)11-5-9(2-3-21-11)17(18,19)20/h2-3,5,8,10,12-15,24-27H,4,6-7H2,1H3/t8-,10+,12-,13-,14+,15+/m1/s1.
What are the key properties of (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one?
(4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one has a molecular weight of 421.37 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one is sourced from PubChem (CID 155073765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).