(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one

C44H46F2N8O6 — CID 157450025

IUPAC(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1.CC(C)C[C@H]1C(=O)N[C@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/2C22H23FN4O3/c2*1-13(2)10-19-21(28)25-18(16-4-3-9-24-16)12-27(19)22(29)17-11-20(30-26-17)14-5-7-15(23)8-6-14/h2*3-9,11,13,18-19,24H,10,12H2,1-2H3,(H,25,28)/t18-,19+;18-,19-/m10/s1
InChIKeyBSRONMSBJIOXRX-PFJVEFKESA-N
MW820.90 g/mol
LogP7.07
Rot. Bonds10

About (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one

(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one (PubChem CID 157450025) has the molecular formula C44H46F2N8O6 and a molecular weight of 820.90 g/mol. Its IUPAC name is (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one
PubChem CID157450025
Molecular FormulaC44H46F2N8O6
Molecular Weight820.90 g/mol
Exact Mass820.35
IUPAC Name(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one
SMILESCC(C)C[C@H]1C(=O)N[C@@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1.CC(C)C[C@H]1C(=O)N[C@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/2C22H23FN4O3/c2*1-13(2)10-19-21(28)25-18(16-4-3-9-24-16)12-27(19)22(29)17-11-20(30-26-17)14-5-7-15(23)8-6-14/h2*3-9,11,13,18-19,24H,10,12H2,1-2H3,(H,25,28)/t18-,19+;18-,19-/m10/s1
InChIKeyBSRONMSBJIOXRX-PFJVEFKESA-N
XLogP7.07
TPSA182.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.90
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one?
The IUPAC name of (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one (CID 157450025) is (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one.
What is the SMILES notation for (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one?
The canonical SMILES for (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one is CC(C)C[C@H]1C(=O)N[C@@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1.CC(C)C[C@H]1C(=O)N[C@H](c2ccc[nH]2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one?
The InChIKey is BSRONMSBJIOXRX-PFJVEFKESA-N. The full InChI is InChI=1S/2C22H23FN4O3/c2*1-13(2)10-19-21(28)25-18(16-4-3-9-24-16)12-27(19)22(29)17-11-20(30-26-17)14-5-7-15(23)8-6-14/h2*3-9,11,13,18-19,24H,10,12H2,1-2H3,(H,25,28)/t18-,19+;18-,19-/m10/s1.
What are the key properties of (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one?
(3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one has a molecular weight of 820.90 g/mol, XLogP of 7.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one;(3S,6S)-4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-3-(2-methylpropyl)-6-(1H-pyrrol-2-yl)piperazin-2-one is sourced from PubChem (CID 157450025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).