5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide

C30H30F3N3O4S — CID 59003360

IUPAC5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(C(F)(F)F)c4)CC3)c[nH]c12
InChIInChI=1S/C30H30F3N3O4S/c31-30(32,33)23-8-4-9-24(18-23)40-14-5-15-41(38,39)36-12-10-21(11-13-36)27-19-35-28-25(27)16-22(17-26(28)29(34)37)20-6-2-1-3-7-20/h1-4,6-9,16-19,21,35H,5,10-15H2,(H2,34,37)
InChIKeyKSOUXKLMNRVJBS-UHFFFAOYSA-N
MW585.65 g/mol
LogP5.93
Rot. Bonds9

About 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide

5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide (PubChem CID 59003360) has the molecular formula C30H30F3N3O4S and a molecular weight of 585.65 g/mol. Its IUPAC name is 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide
PubChem CID59003360
Molecular FormulaC30H30F3N3O4S
Molecular Weight585.65 g/mol
Exact Mass585.19
IUPAC Name5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(C(F)(F)F)c4)CC3)c[nH]c12
InChIInChI=1S/C30H30F3N3O4S/c31-30(32,33)23-8-4-9-24(18-23)40-14-5-15-41(38,39)36-12-10-21(11-13-36)27-19-35-28-25(27)16-22(17-26(28)29(34)37)20-6-2-1-3-7-20/h1-4,6-9,16-19,21,35H,5,10-15H2,(H2,34,37)
InChIKeyKSOUXKLMNRVJBS-UHFFFAOYSA-N
XLogP5.93
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide?
The IUPAC name of 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide (CID 59003360) is 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCCOc4cccc(C(F)(F)F)c4)CC3)c[nH]c12.
What is the InChIKey of 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide?
The InChIKey is KSOUXKLMNRVJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4S/c31-30(32,33)23-8-4-9-24(18-23)40-14-5-15-41(38,39)36-12-10-21(11-13-36)27-19-35-28-25(27)16-22(17-26(28)29(34)37)20-6-2-1-3-7-20/h1-4,6-9,16-19,21,35H,5,10-15H2,(H2,34,37).
What are the key properties of 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide?
5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[1-[3-[3-(trifluoromethyl)phenoxy]propylsulfonyl]piperidin-4-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 59003360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).