(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

C28H33F2N3O4 — CID 11598736

IUPAC(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCO)c1ccc(F)cc1F
InChIInChI=1S/C28H33F2N3O4/c1-16(2)12-23-26(35)31-24(19-13-17-6-4-5-7-18(17)14-19)27(36)33(23)25(28(37)32(3)10-11-34)21-9-8-20(29)15-22(21)30/h4-9,15-16,19,23-25,34H,10-14H2,1-3H3,(H,31,35)/t23-,24-,25-/m1/s1
InChIKeyINXJRUCMRKSFBI-UBFVSLLYSA-N
MW513.59 g/mol
LogP2.61
Rot. Bonds8

About (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide

(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 11598736) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID11598736
Molecular FormulaC28H33F2N3O4
Molecular Weight513.59 g/mol
Exact Mass513.24
IUPAC Name(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCO)c1ccc(F)cc1F
InChIInChI=1S/C28H33F2N3O4/c1-16(2)12-23-26(35)31-24(19-13-17-6-4-5-7-18(17)14-19)27(36)33(23)25(28(37)32(3)10-11-34)21-9-8-20(29)15-22(21)30/h4-9,15-16,19,23-25,34H,10-14H2,1-3H3,(H,31,35)/t23-,24-,25-/m1/s1
InChIKeyINXJRUCMRKSFBI-UBFVSLLYSA-N
XLogP2.61
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide (CID 11598736) is (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCO)c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is INXJRUCMRKSFBI-UBFVSLLYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-16(2)12-23-26(35)31-24(19-13-17-6-4-5-7-18(17)14-19)27(36)33(23)25(28(37)32(3)10-11-34)21-9-8-20(29)15-22(21)30/h4-9,15-16,19,23-25,34H,10-14H2,1-3H3,(H,31,35)/t23-,24-,25-/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide?
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 513.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 11598736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).