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

C24H22F3N7O5 — CID 138516714

IUPACN-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
InChIInChI=1S/C24H22F3N7O5/c1-11(36)29-13-3-2-4-14(7-13)33-10-28-31-24(33)23-22(38)20(21(37)18(9-35)39-23)34-8-17(30-32-34)12-5-15(25)19(27)16(26)6-12/h2-8,10,18,20-23,35,37-38H,9H2,1H3,(H,29,36)/t18-,20+,21+,22-,23-/m1/s1
InChIKeyPMVTXQBSFIITHL-YDXQKAQTSA-N
MW545.48 g/mol
LogP1.30
Rot. Bonds6

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

N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 138516714) has the molecular formula C24H22F3N7O5 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID138516714
Molecular FormulaC24H22F3N7O5
Molecular Weight545.48 g/mol
Exact Mass545.16
IUPAC NameN-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
InChIInChI=1S/C24H22F3N7O5/c1-11(36)29-13-3-2-4-14(7-13)33-10-28-31-24(33)23-22(38)20(21(37)18(9-35)39-23)34-8-17(30-32-34)12-5-15(25)19(27)16(26)6-12/h2-8,10,18,20-23,35,37-38H,9H2,1H3,(H,29,36)/t18-,20+,21+,22-,23-/m1/s1
InChIKeyPMVTXQBSFIITHL-YDXQKAQTSA-N
XLogP1.30
TPSA160.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example A6
CID 138516926
US11267811, Example 58
CID 138517022
US11267811, Example A19
CID 138517127

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 138516714) is N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1.
What is the InChIKey of N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is PMVTXQBSFIITHL-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H22F3N7O5/c1-11(36)29-13-3-2-4-14(7-13)33-10-28-31-24(33)23-22(38)20(21(37)18(9-35)39-23)34-8-17(30-32-34)12-5-15(25)19(27)16(26)6-12/h2-8,10,18,20-23,35,37-38H,9H2,1H3,(H,29,36)/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 545.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 138516714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).