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

C20H25FN6O3 — CID 44580705

IUPAC(5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H25FN6O3/c1-14(2)19(28)25-9-7-24(8-10-25)18-4-3-15(11-17(18)21)27-13-16(30-20(27)29)12-26-6-5-22-23-26/h3-6,11,14,16H,7-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyUUYMAFNARFAISQ-INIZCTEOSA-N
MW416.46 g/mol
LogP1.75
Rot. Bonds5

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

(5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 44580705) has the molecular formula C20H25FN6O3 and a molecular weight of 416.46 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID44580705
Molecular FormulaC20H25FN6O3
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name(5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESCC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H25FN6O3/c1-14(2)19(28)25-9-7-24(8-10-25)18-4-3-15(11-17(18)21)27-13-16(30-20(27)29)12-26-6-5-22-23-26/h3-6,11,14,16H,7-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyUUYMAFNARFAISQ-INIZCTEOSA-N
XLogP1.75
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 44580705) is (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is CC(C)C(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is UUYMAFNARFAISQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN6O3/c1-14(2)19(28)25-9-7-24(8-10-25)18-4-3-15(11-17(18)21)27-13-16(30-20(27)29)12-26-6-5-22-23-26/h3-6,11,14,16H,7-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 416.46 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 44580705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).