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

C29H27F2N3O4 — CID 122600565

IUPAC(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27F2N3O4/c1-37-23-10-11-25-21(14-23)15-26(32-25)28(36)33-17-22(12-19-6-3-2-4-7-19)34(27(35)18-33)16-20-8-5-9-24(13-20)38-29(30)31/h2-11,13-15,22,29,32H,12,16-18H2,1H3/t22-/m0/s1
InChIKeyYXXRTJYQNJJYRH-QFIPXVFZSA-N
MW519.55 g/mol
LogP4.87
Rot. Bonds8

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

(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600565) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600565
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Name(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27F2N3O4/c1-37-23-10-11-25-21(14-23)15-26(32-25)28(36)33-17-22(12-19-6-3-2-4-7-19)34(27(35)18-33)16-20-8-5-9-24(13-20)38-29(30)31/h2-11,13-15,22,29,32H,12,16-18H2,1H3/t22-/m0/s1
InChIKeyYXXRTJYQNJJYRH-QFIPXVFZSA-N
XLogP4.87
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600565) is (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is YXXRTJYQNJJYRH-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-37-23-10-11-25-21(14-23)15-26(32-25)28(36)33-17-22(12-19-6-3-2-4-7-19)34(27(35)18-33)16-20-8-5-9-24(13-20)38-29(30)31/h2-11,13-15,22,29,32H,12,16-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 519.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).