(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one

C28H25F2N3O3 — CID 122600800

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C28H25F2N3O3/c29-28(30)36-24-8-4-7-20(14-24)16-33-23(13-19-5-2-1-3-6-19)17-32(18-26(33)34)27(35)22-9-10-25-21(15-22)11-12-31-25/h1-12,14-15,23,28,31H,13,16-18H2/t23-/m0/s1
InChIKeyUOVIEFWGPSKJRI-QHCPKHFHSA-N
MW489.52 g/mol
LogP4.87
Rot. Bonds7

About (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one (PubChem CID 122600800) has the molecular formula C28H25F2N3O3 and a molecular weight of 489.52 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one
PubChem CID122600800
Molecular FormulaC28H25F2N3O3
Molecular Weight489.52 g/mol
Exact Mass489.19
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C28H25F2N3O3/c29-28(30)36-24-8-4-7-20(14-24)16-33-23(13-19-5-2-1-3-6-19)17-32(18-26(33)34)27(35)22-9-10-25-21(15-22)11-12-31-25/h1-12,14-15,23,28,31H,13,16-18H2/t23-/m0/s1
InChIKeyUOVIEFWGPSKJRI-QHCPKHFHSA-N
XLogP4.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one (CID 122600800) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one is O=C(c1ccc2[nH]ccc2c1)N1CC(=O)N(Cc2cccc(OC(F)F)c2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one?
The InChIKey is UOVIEFWGPSKJRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25F2N3O3/c29-28(30)36-24-8-4-7-20(14-24)16-33-23(13-19-5-2-1-3-6-19)17-32(18-26(33)34)27(35)22-9-10-25-21(15-22)11-12-31-25/h1-12,14-15,23,28,31H,13,16-18H2/t23-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one has a molecular weight of 489.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(1H-indole-5-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).