1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone

C25H30F3N5O5 — CID 174159791

IUPAC1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CC(C[C@H]3C[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@@H](O)[C@@H](CO)O3)=NO2)CC1
InChIInChI=1S/C25H30F3N5O5/c1-13(35)32-4-2-14(3-5-32)22-9-16(30-38-22)8-17-10-21(25(36)23(12-34)37-17)33-11-20(29-31-33)15-6-18(26)24(28)19(27)7-15/h6-7,11,14,17,21-23,25,34,36H,2-5,8-10,12H2,1H3/t17-,21-,22?,23+,25+/m0/s1
InChIKeyWGUUHVSHRZFSIV-SKASTCIUSA-N
MW537.54 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone

1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 174159791) has the molecular formula C25H30F3N5O5 and a molecular weight of 537.54 g/mol. Its IUPAC name is 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone
PubChem CID174159791
Molecular FormulaC25H30F3N5O5
Molecular Weight537.54 g/mol
Exact Mass537.22
IUPAC Name1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CC(C[C@H]3C[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@@H](O)[C@@H](CO)O3)=NO2)CC1
InChIInChI=1S/C25H30F3N5O5/c1-13(35)32-4-2-14(3-5-32)22-9-16(30-38-22)8-17-10-21(25(36)23(12-34)37-17)33-11-20(29-31-33)15-6-18(26)24(28)19(27)7-15/h6-7,11,14,17,21-23,25,34,36H,2-5,8-10,12H2,1H3/t17-,21-,22?,23+,25+/m0/s1
InChIKeyWGUUHVSHRZFSIV-SKASTCIUSA-N
XLogP2.21
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone (CID 174159791) is 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CC(C[C@H]3C[C@H](n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@@H](O)[C@@H](CO)O3)=NO2)CC1.
What is the InChIKey of 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is WGUUHVSHRZFSIV-SKASTCIUSA-N. The full InChI is InChI=1S/C25H30F3N5O5/c1-13(35)32-4-2-14(3-5-32)22-9-16(30-38-22)8-17-10-21(25(36)23(12-34)37-17)33-11-20(29-31-33)15-6-18(26)24(28)19(27)7-15/h6-7,11,14,17,21-23,25,34,36H,2-5,8-10,12H2,1H3/t17-,21-,22?,23+,25+/m0/s1.
What are the key properties of 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 537.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 174159791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).