2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide

C18H24F3NO6S2 — CID 166855899

IUPAC2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide
SMILESCSC1OC([C@H](NC(=O)C(F)(F)F)[C@H](C)Sc2ccc(CO)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H24F3NO6S2/c1-8(30-10-5-3-9(7-23)4-6-10)11(22-17(27)18(19,20)21)15-13(25)12(24)14(26)16(28-15)29-2/h3-6,8,11-16,23-26H,7H2,1-2H3,(H,22,27)/t8-,11+,12?,13?,14?,15?,16?/m0/s1
InChIKeyBQMOAIPRZZOQPG-AVWLQEMQSA-N
MW471.52 g/mol
LogP0.88
Rot. Bonds7

About 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide

2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide (PubChem CID 166855899) has the molecular formula C18H24F3NO6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide
PubChem CID166855899
Molecular FormulaC18H24F3NO6S2
Molecular Weight471.52 g/mol
Exact Mass471.10
IUPAC Name2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide
SMILESCSC1OC([C@H](NC(=O)C(F)(F)F)[C@H](C)Sc2ccc(CO)cc2)C(O)C(O)C1O
InChIInChI=1S/C18H24F3NO6S2/c1-8(30-10-5-3-9(7-23)4-6-10)11(22-17(27)18(19,20)21)15-13(25)12(24)14(26)16(28-15)29-2/h3-6,8,11-16,23-26H,7H2,1-2H3,(H,22,27)/t8-,11+,12?,13?,14?,15?,16?/m0/s1
InChIKeyBQMOAIPRZZOQPG-AVWLQEMQSA-N
XLogP0.88
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide (CID 166855899) is 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide is CSC1OC([C@H](NC(=O)C(F)(F)F)[C@H](C)Sc2ccc(CO)cc2)C(O)C(O)C1O.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide?
The InChIKey is BQMOAIPRZZOQPG-AVWLQEMQSA-N. The full InChI is InChI=1S/C18H24F3NO6S2/c1-8(30-10-5-3-9(7-23)4-6-10)11(22-17(27)18(19,20)21)15-13(25)12(24)14(26)16(28-15)29-2/h3-6,8,11-16,23-26H,7H2,1-2H3,(H,22,27)/t8-,11+,12?,13?,14?,15?,16?/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide?
2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide has a molecular weight of 471.52 g/mol, XLogP of 0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S,2S)-2-[4-(hydroxymethyl)phenyl]sulfanyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]acetamide is sourced from PubChem (CID 166855899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).