2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C18H24FN5O4 — CID 40777928

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCNCc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C18H24FN5O4/c1-20-8-13-9-24(23-22-13)10-15-18(27)17(26)14(28-15)6-16(25)21-7-11-2-4-12(19)5-3-11/h2-5,9,14-15,17-18,20,26-27H,6-8,10H2,1H3,(H,21,25)/t14-,15+,17-,18+/m0/s1
InChIKeyJXSROAGROAIQMT-CIRFHOKZSA-N
MW393.42 g/mol
LogP-0.67
Rot. Bonds8

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 40777928) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID40777928
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCNCc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C18H24FN5O4/c1-20-8-13-9-24(23-22-13)10-15-18(27)17(26)14(28-15)6-16(25)21-7-11-2-4-12(19)5-3-11/h2-5,9,14-15,17-18,20,26-27H,6-8,10H2,1H3,(H,21,25)/t14-,15+,17-,18+/m0/s1
InChIKeyJXSROAGROAIQMT-CIRFHOKZSA-N
XLogP-0.67
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(4-phenyltriazol-1-yl)methyl]oxolan-3-yl]methyl]benzamide
CID 118652057
3-(1-Benzyl-1H-[1,2,3]triazol-4-yl)-N-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)propanamide (4h)
CID 126842903
N-[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 11911813
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40781502
3-(propanoylamino)-N-[[1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]triazol-4-yl]methyl]benzamide
CID 155569347
(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]triazol-1-yl]oxane-2-carboxylic acid
CID 172445807
4-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoic acid
CID 11912013
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777932
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-pyrrolidin-1-ylethanone
CID 40777937
N-benzyl-2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 40777941
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 40778193
2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781507

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 40777928) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is CNCc1cn(C[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JXSROAGROAIQMT-CIRFHOKZSA-N. The full InChI is InChI=1S/C18H24FN5O4/c1-20-8-13-9-24(23-22-13)10-15-18(27)17(26)14(28-15)6-16(25)21-7-11-2-4-12(19)5-3-11/h2-5,9,14-15,17-18,20,26-27H,6-8,10H2,1H3,(H,21,25)/t14-,15+,17-,18+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 393.42 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 40777928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).