(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol

C20H28FN5O5 — CID 72545010

IUPAC(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)11-13-12-26(23-22-13)20-19(29)18(28)17(27)16(10-21)31-20/h2-5,12,16-20,27-29H,6-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWHDATORJGMRETC-OUUBHVDSSA-N
MW437.47 g/mol
LogP-0.44
Rot. Bonds6

About (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol

(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 72545010) has the molecular formula C20H28FN5O5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID72545010
Molecular FormulaC20H28FN5O5
Molecular Weight437.47 g/mol
Exact Mass437.21
IUPAC Name(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESCOc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1
InChIInChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)11-13-12-26(23-22-13)20-19(29)18(28)17(27)16(10-21)31-20/h2-5,12,16-20,27-29H,6-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyWHDATORJGMRETC-OUUBHVDSSA-N
XLogP-0.44
TPSA116.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol (CID 72545010) is (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol is COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CF)[C@@H](O)[C@H](O)[C@H]3O)nn2)CC1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is WHDATORJGMRETC-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)11-13-12-26(23-22-13)20-19(29)18(28)17(27)16(10-21)31-20/h2-5,12,16-20,27-29H,6-11H2,1H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol?
(2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 437.47 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-(fluoromethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 72545010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).