N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide

C22H21F3N4O5S — CID 122468146

IUPACN-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1
InChIInChI=1S/C22H21F3N4O5S/c1-10(31)26-12-2-4-13(5-3-12)35-22-21(33)19(20(32)17(9-30)34-22)29-8-16(27-28-29)11-6-14(23)18(25)15(24)7-11/h2-8,17,19-22,30,32-33H,9H2,1H3,(H,26,31)/t17?,19-,20-,21?,22+/m0/s1
InChIKeyIOAIBUSJDFUFDE-YSZROVPYSA-N
MW510.49 g/mol
LogP2.09
Rot. Bonds6

About N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide

N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide (PubChem CID 122468146) has the molecular formula C22H21F3N4O5S and a molecular weight of 510.49 g/mol. Its IUPAC name is N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
PubChem CID122468146
Molecular FormulaC22H21F3N4O5S
Molecular Weight510.49 g/mol
Exact Mass510.12
IUPAC NameN-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1
InChIInChI=1S/C22H21F3N4O5S/c1-10(31)26-12-2-4-13(5-3-12)35-22-21(33)19(20(32)17(9-30)34-22)29-8-16(27-28-29)11-6-14(23)18(25)15(24)7-11/h2-8,17,19-22,30,32-33H,9H2,1H3,(H,26,31)/t17?,19-,20-,21?,22+/m0/s1
InChIKeyIOAIBUSJDFUFDE-YSZROVPYSA-N
XLogP2.09
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide (CID 122468146) is N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1.
What is the InChIKey of N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide?
The InChIKey is IOAIBUSJDFUFDE-YSZROVPYSA-N. The full InChI is InChI=1S/C22H21F3N4O5S/c1-10(31)26-12-2-4-13(5-3-12)35-22-21(33)19(20(32)17(9-30)34-22)29-8-16(27-28-29)11-6-14(23)18(25)15(24)7-11/h2-8,17,19-22,30,32-33H,9H2,1H3,(H,26,31)/t17?,19-,20-,21?,22+/m0/s1.
What are the key properties of N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide?
N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide has a molecular weight of 510.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122468146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).