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

C31H37F2N3O5S — CID 142980205

IUPAC(6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C31H37F2N3O5S/c1-18(2)14-26-29(37)34-27(21-15-19-6-4-5-7-20(19)16-21)30(38)36(26)28(24-9-8-22(32)17-25(24)33)31(39)35-12-10-23(11-13-35)42(3,40)41/h4-9,17-18,21,23,26-28H,10-16H2,1-3H3,(H,34,37)/t26-,27?,28-/m1/s1
InChIKeyMEULLVWNVWKEDS-QBYFTLAFSA-N
MW601.72 g/mol
LogP3.20
Rot. Bonds7

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

(6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 142980205) has the molecular formula C31H37F2N3O5S and a molecular weight of 601.72 g/mol. Its IUPAC name is (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID142980205
Molecular FormulaC31H37F2N3O5S
Molecular Weight601.72 g/mol
Exact Mass601.24
IUPAC Name(6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C31H37F2N3O5S/c1-18(2)14-26-29(37)34-27(21-15-19-6-4-5-7-20(19)16-21)30(38)36(26)28(24-9-8-22(32)17-25(24)33)31(39)35-12-10-23(11-13-35)42(3,40)41/h4-9,17-18,21,23,26-28H,10-16H2,1-3H3,(H,34,37)/t26-,27?,28-/m1/s1
InChIKeyMEULLVWNVWKEDS-QBYFTLAFSA-N
XLogP3.20
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-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 (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione (CID 142980205) is (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-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)NC(C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccc(F)cc1F.
What is the InChIKey of (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is MEULLVWNVWKEDS-QBYFTLAFSA-N. The full InChI is InChI=1S/C31H37F2N3O5S/c1-18(2)14-26-29(37)34-27(21-15-19-6-4-5-7-20(19)16-21)30(38)36(26)28(24-9-8-22(32)17-25(24)33)31(39)35-12-10-23(11-13-35)42(3,40)41/h4-9,17-18,21,23,26-28H,10-16H2,1-3H3,(H,34,37)/t26-,27?,28-/m1/s1.
What are the key properties of (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione?
(6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 601.72 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(1R)-1-(2,4-difluorophenyl)-2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 142980205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).