(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol

C20H18F4N2O5S — CID 147784168

IUPAC(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(F)c(C)c2)[C@](O)(CO)C1
InChIInChI=1S/C20H18F4N2O5S/c1-12-7-14(4-5-15(12)21)31-18-9-26(10-19(18,28)11-27)32(29,30)17-6-3-13(20(22,23)24)8-16(17)25-2/h3-8,18,27-28H,9-11H2,1H3/t18-,19+/m0/s1
InChIKeyHIJCDSIXEPKUJV-RBUKOAKNSA-N
MW474.43 g/mol
LogP2.88
Rot. Bonds5

About (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol

(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol (PubChem CID 147784168) has the molecular formula C20H18F4N2O5S and a molecular weight of 474.43 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
PubChem CID147784168
Molecular FormulaC20H18F4N2O5S
Molecular Weight474.43 g/mol
Exact Mass474.09
IUPAC Name(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(F)c(C)c2)[C@](O)(CO)C1
InChIInChI=1S/C20H18F4N2O5S/c1-12-7-14(4-5-15(12)21)31-18-9-26(10-19(18,28)11-27)32(29,30)17-6-3-13(20(22,23)24)8-16(17)25-2/h3-8,18,27-28H,9-11H2,1H3/t18-,19+/m0/s1
InChIKeyHIJCDSIXEPKUJV-RBUKOAKNSA-N
XLogP2.88
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol (CID 147784168) is (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol is [C-]#[N+]c1cc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(F)c(C)c2)[C@](O)(CO)C1.
What is the InChIKey of (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
The InChIKey is HIJCDSIXEPKUJV-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H18F4N2O5S/c1-12-7-14(4-5-15(12)21)31-18-9-26(10-19(18,28)11-27)32(29,30)17-6-3-13(20(22,23)24)8-16(17)25-2/h3-8,18,27-28H,9-11H2,1H3/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol?
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol has a molecular weight of 474.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 147784168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).