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

C29H26F3N3O4 — CID 122600579

IUPAC(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H26F3N3O4/c1-38-23-10-11-25-21(14-23)15-26(33-25)28(37)34-17-22(12-19-6-3-2-4-7-19)35(27(36)18-34)16-20-8-5-9-24(13-20)39-29(30,31)32/h2-11,13-15,22,33H,12,16-18H2,1H3/t22-/m0/s1
InChIKeyMXNBILARESVLHB-QFIPXVFZSA-N
MW537.54 g/mol
LogP5.17
Rot. Bonds7

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

(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one (PubChem CID 122600579) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
PubChem CID122600579
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H26F3N3O4/c1-38-23-10-11-25-21(14-23)15-26(33-25)28(37)34-17-22(12-19-6-3-2-4-7-19)35(27(36)18-34)16-20-8-5-9-24(13-20)39-29(30,31)32/h2-11,13-15,22,33H,12,16-18H2,1H3/t22-/m0/s1
InChIKeyMXNBILARESVLHB-QFIPXVFZSA-N
XLogP5.17
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one (CID 122600579) is (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)(F)F)c4)[C@@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
The InChIKey is MXNBILARESVLHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-38-23-10-11-25-21(14-23)15-26(33-25)28(37)34-17-22(12-19-6-3-2-4-7-19)35(27(36)18-34)16-20-8-5-9-24(13-20)39-29(30,31)32/h2-11,13-15,22,33H,12,16-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one?
(6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one has a molecular weight of 537.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).