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

C18H24F3N3O7 — CID 155073774

IUPAC(4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
SMILESCON1C(=O)N(c2cc(C(F)(F)F)ccn2)[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
InChIInChI=1S/C18H24F3N3O7/c1-8-16(31-11-5-9(7-25)13(26)15(28)14(11)27)23(17(29)24(8)30-2)12-6-10(3-4-22-12)18(19,20)21/h3-4,6,8-9,11,13-16,25-28H,5,7H2,1-2H3/t8-,9+,11-,13+,14-,15-,16-/m0/s1
InChIKeyNRTOTIWTSPQQLI-CSSAARIFSA-N
MW451.40 g/mol
LogP0.10
Rot. Bonds5

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

(4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one (PubChem CID 155073774) has the molecular formula C18H24F3N3O7 and a molecular weight of 451.40 g/mol. Its IUPAC name is (4S,5S)-1-methoxy-5-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(4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
PubChem CID155073774
Molecular FormulaC18H24F3N3O7
Molecular Weight451.40 g/mol
Exact Mass451.16
IUPAC Name(4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one
SMILESCON1C(=O)N(c2cc(C(F)(F)F)ccn2)[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
InChIInChI=1S/C18H24F3N3O7/c1-8-16(31-11-5-9(7-25)13(26)15(28)14(11)27)23(17(29)24(8)30-2)12-6-10(3-4-22-12)18(19,20)21/h3-4,6,8-9,11,13-16,25-28H,5,7H2,1-2H3/t8-,9+,11-,13+,14-,15-,16-/m0/s1
InChIKeyNRTOTIWTSPQQLI-CSSAARIFSA-N
XLogP0.10
TPSA135.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,5S)-1-methoxy-5-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 (4S,5S)-1-methoxy-5-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 (4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one (CID 155073774) is (4S,5S)-1-methoxy-5-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 (4S,5S)-1-methoxy-5-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 (4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one is CON1C(=O)N(c2cc(C(F)(F)F)ccn2)[C@@H](O[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C.
What is the InChIKey of (4S,5S)-1-methoxy-5-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 NRTOTIWTSPQQLI-CSSAARIFSA-N. The full InChI is InChI=1S/C18H24F3N3O7/c1-8-16(31-11-5-9(7-25)13(26)15(28)14(11)27)23(17(29)24(8)30-2)12-6-10(3-4-22-12)18(19,20)21/h3-4,6,8-9,11,13-16,25-28H,5,7H2,1-2H3/t8-,9+,11-,13+,14-,15-,16-/m0/s1.
What are the key properties of (4S,5S)-1-methoxy-5-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-4-[(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyimidazolidin-2-one?
(4S,5S)-1-methoxy-5-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 451.40 g/mol, XLogP of 0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-methoxy-5-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 155073774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).