[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

C23H25F3N4O4S — CID 87090275

IUPAC[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C23H25F3N4O4S/c1-35(32,33)30(34-22(31)23(24,25)26)20-4-2-3-16(13-20)15-29(18-8-10-27-11-9-18)19-5-6-21-17(14-19)7-12-28-21/h2-7,12-14,18,27-28H,8-11,15H2,1H3
InChIKeySMQZFXKHTRZFAG-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.71
Rot. Bonds7

About [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87090275) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
PubChem CID87090275
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)N(OC(=O)C(F)(F)F)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIInChI=1S/C23H25F3N4O4S/c1-35(32,33)30(34-22(31)23(24,25)26)20-4-2-3-16(13-20)15-29(18-8-10-27-11-9-18)19-5-6-21-17(14-19)7-12-28-21/h2-7,12-14,18,27-28H,8-11,15H2,1H3
InChIKeySMQZFXKHTRZFAG-UHFFFAOYSA-N
XLogP3.71
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (CID 87090275) is [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is CS(=O)(=O)N(OC(=O)C(F)(F)F)c1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1.
What is the InChIKey of [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
The InChIKey is SMQZFXKHTRZFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-35(32,33)30(34-22(31)23(24,25)26)20-4-2-3-16(13-20)15-29(18-8-10-27-11-9-18)19-5-6-21-17(14-19)7-12-28-21/h2-7,12-14,18,27-28H,8-11,15H2,1H3.
What are the key properties of [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?
[3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 510.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1H-indol-5-yl(piperidin-4-yl)amino]methyl]-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87090275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).