(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

C28H31F2N3O3 — CID 11569527

IUPAC(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC1)c1ccc(F)cc1F
InChIInChI=1S/C28H31F2N3O3/c1-16(2)12-23-26(34)31-24(19-13-17-6-3-4-7-18(17)14-19)27(35)33(23)25(28(36)32-10-5-11-32)21-9-8-20(29)15-22(21)30/h3-4,6-9,15-16,19,23-25H,5,10-14H2,1-2H3,(H,31,34)/t23-,24-,25-/m1/s1
InChIKeyIQMFCSQOQFOPHE-UBFVSLLYSA-N
MW495.57 g/mol
LogP3.39
Rot. Bonds6

About (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione

(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 11569527) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID11569527
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC1)c1ccc(F)cc1F
InChIInChI=1S/C28H31F2N3O3/c1-16(2)12-23-26(34)31-24(19-13-17-6-3-4-7-18(17)14-19)27(35)33(23)25(28(36)32-10-5-11-32)21-9-8-20(29)15-22(21)30/h3-4,6-9,15-16,19,23-25H,5,10-14H2,1-2H3,(H,31,34)/t23-,24-,25-/m1/s1
InChIKeyIQMFCSQOQFOPHE-UBFVSLLYSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 11569527) is (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC1)c1ccc(F)cc1F.
What is the InChIKey of (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is IQMFCSQOQFOPHE-UBFVSLLYSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-16(2)12-23-26(34)31-24(19-13-17-6-3-4-7-18(17)14-19)27(35)33(23)25(28(36)32-10-5-11-32)21-9-8-20(29)15-22(21)30/h3-4,6-9,15-16,19,23-25H,5,10-14H2,1-2H3,(H,31,34)/t23-,24-,25-/m1/s1.
What are the key properties of (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 495.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 11569527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).