3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C19H20F2N8O2 — CID 68936048

IUPAC3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(Cn2ccnn2)CN1c1ccc(N2CCC(n3ccnn3)[C@H](F)C2)c(F)c1
InChIInChI=1S/C19H20F2N8O2/c20-15-9-13(28-11-14(31-19(28)30)10-27-7-4-22-24-27)1-2-17(15)26-6-3-18(16(21)12-26)29-8-5-23-25-29/h1-2,4-5,7-9,14,16,18H,3,6,10-12H2/t14?,16-,18?/m1/s1
InChIKeyPCPNELYVRGHFJV-BFHRDPOASA-N
MW430.42 g/mol
LogP1.82
Rot. Bonds5

About 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 68936048) has the molecular formula C19H20F2N8O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID68936048
Molecular FormulaC19H20F2N8O2
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(Cn2ccnn2)CN1c1ccc(N2CCC(n3ccnn3)[C@H](F)C2)c(F)c1
InChIInChI=1S/C19H20F2N8O2/c20-15-9-13(28-11-14(31-19(28)30)10-27-7-4-22-24-27)1-2-17(15)26-6-3-18(16(21)12-26)29-8-5-23-25-29/h1-2,4-5,7-9,14,16,18H,3,6,10-12H2/t14?,16-,18?/m1/s1
InChIKeyPCPNELYVRGHFJV-BFHRDPOASA-N
XLogP1.82
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
(5R)-3-[3-fluoro-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105500
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
(5R)-3-[3-fluoro-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 25105384
4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboximidamide
CID 71472776
(5R)-3-[4-[4-(2,2-dichloroacetyl)piperazin-1-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162661201
(5R)-3-[3-fluoro-4-(4-hexanoylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24881596
2-[2-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]acetonitrile
CID 71595486
(5R)-3-[3-fluoro-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58746161
(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626595

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 68936048) is 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1OC(Cn2ccnn2)CN1c1ccc(N2CCC(n3ccnn3)[C@H](F)C2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is PCPNELYVRGHFJV-BFHRDPOASA-N. The full InChI is InChI=1S/C19H20F2N8O2/c20-15-9-13(28-11-14(31-19(28)30)10-27-7-4-22-24-27)1-2-17(15)26-6-3-18(16(21)12-26)29-8-5-23-25-29/h1-2,4-5,7-9,14,16,18H,3,6,10-12H2/t14?,16-,18?/m1/s1.
What are the key properties of 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 430.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(3R)-3-fluoro-4-(triazol-1-yl)piperidin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 68936048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).