[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate

C31H35F3N4O4 — CID 22677917

IUPAC[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(CN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1)N1CCC(CN2CCC(COC(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H35F3N4O4/c32-31(33,34)30(41)42-21-23-9-14-36(15-10-23)19-22-11-16-37(17-12-22)28(39)20-38(26-4-2-1-3-5-26)29(40)25-7-6-24-8-13-35-27(24)18-25/h1-8,13,18,22-23,35H,9-12,14-17,19-21H2
InChIKeyBHHQMYZMNMTYFJ-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.87
Rot. Bonds8

About [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate

[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 22677917) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID22677917
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC Name[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(CN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1)N1CCC(CN2CCC(COC(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H35F3N4O4/c32-31(33,34)30(41)42-21-23-9-14-36(15-10-23)19-22-11-16-37(17-12-22)28(39)20-38(26-4-2-1-3-5-26)29(40)25-7-6-24-8-13-35-27(24)18-25/h1-8,13,18,22-23,35H,9-12,14-17,19-21H2
InChIKeyBHHQMYZMNMTYFJ-UHFFFAOYSA-N
XLogP4.87
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate 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 [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate (CID 22677917) is [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate is O=C(CN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1)N1CCC(CN2CCC(COC(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is BHHQMYZMNMTYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c32-31(33,34)30(41)42-21-23-9-14-36(15-10-23)19-22-11-16-37(17-12-22)28(39)20-38(26-4-2-1-3-5-26)29(40)25-7-6-24-8-13-35-27(24)18-25/h1-8,13,18,22-23,35H,9-12,14-17,19-21H2.
What are the key properties of [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate?
[1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 584.64 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[2-[N-(1H-indole-6-carbonyl)anilino]acetyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 22677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).