5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole

C24H29F3N4O3S — CID 118678040

IUPAC5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
SMILESO=S(=O)(CC(F)(F)F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)17-35(32,33)30-10-6-18(7-11-30)15-29-9-8-20-13-19(4-5-22(20)29)21-14-28-31(16-21)23-3-1-2-12-34-23/h4-5,8-9,13-14,16,18,23H,1-3,6-7,10-12,15,17H2
InChIKeyDEYLOYVHZGUNGC-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.81
Rot. Bonds6

About 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole

5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole (PubChem CID 118678040) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole.

Molecular Properties

Compound Name5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
PubChem CID118678040
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC Name5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
SMILESO=S(=O)(CC(F)(F)F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)17-35(32,33)30-10-6-18(7-11-30)15-29-9-8-20-13-19(4-5-22(20)29)21-14-28-31(16-21)23-3-1-2-12-34-23/h4-5,8-9,13-14,16,18,23H,1-3,6-7,10-12,15,17H2
InChIKeyDEYLOYVHZGUNGC-UHFFFAOYSA-N
XLogP4.81
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole?
The IUPAC name of 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole (CID 118678040) is 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole.
What is the SMILES notation for 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole?
The canonical SMILES for 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole is O=S(=O)(CC(F)(F)F)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.
What is the InChIKey of 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole?
The InChIKey is DEYLOYVHZGUNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c25-24(26,27)17-35(32,33)30-10-6-18(7-11-30)15-29-9-8-20-13-19(4-5-22(20)29)21-14-28-31(16-21)23-3-1-2-12-34-23/h4-5,8-9,13-14,16,18,23H,1-3,6-7,10-12,15,17H2.
What are the key properties of 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole?
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole has a molecular weight of 510.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole is sourced from PubChem (CID 118678040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).