[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C17H16F3N3O3 — CID 142557935

IUPAC[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1C
InChIInChI=1S/C17H16F3N3O3/c1-9-15(3-4-25-16(9)8-26-10(2)24)23-7-14(21-22-23)11-5-12(18)17(20)13(19)6-11/h3-7,9,15-16H,8H2,1-2H3/t9-,15-,16-/m1/s1
InChIKeyRNHDPTWXJVOZTO-FWGMWULZSA-N
MW367.33 g/mol
LogP3.02
Rot. Bonds4

About [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 142557935) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID142557935
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1C
InChIInChI=1S/C17H16F3N3O3/c1-9-15(3-4-25-16(9)8-26-10(2)24)23-7-14(21-22-23)11-5-12(18)17(20)13(19)6-11/h3-7,9,15-16H,8H2,1-2H3/t9-,15-,16-/m1/s1
InChIKeyRNHDPTWXJVOZTO-FWGMWULZSA-N
XLogP3.02
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 142557935) is [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1C.
What is the InChIKey of [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is RNHDPTWXJVOZTO-FWGMWULZSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-9-15(3-4-25-16(9)8-26-10(2)24)23-7-14(21-22-23)11-5-12(18)17(20)13(19)6-11/h3-7,9,15-16H,8H2,1-2H3/t9-,15-,16-/m1/s1.
What are the key properties of [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 367.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 142557935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).