1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C16H17F6N3O4S2 — CID 22611490

IUPAC1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCN1CCC(c2c[nH]c3ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc23)CC1
InChIInChI=1S/C16H17F6N3O4S2/c1-24-6-4-10(5-7-24)13-9-23-14-3-2-11(8-12(13)14)25(30(26,27)15(17,18)19)31(28,29)16(20,21)22/h2-3,8-10,23H,4-7H2,1H3
InChIKeyVRKRZYGTVCYYEO-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.48
Rot. Bonds4

About 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 22611490) has the molecular formula C16H17F6N3O4S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID22611490
Molecular FormulaC16H17F6N3O4S2
Molecular Weight493.45 g/mol
Exact Mass493.06
IUPAC Name1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCN1CCC(c2c[nH]c3ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc23)CC1
InChIInChI=1S/C16H17F6N3O4S2/c1-24-6-4-10(5-7-24)13-9-23-14-3-2-11(8-12(13)14)25(30(26,27)15(17,18)19)31(28,29)16(20,21)22/h2-3,8-10,23H,4-7H2,1H3
InChIKeyVRKRZYGTVCYYEO-UHFFFAOYSA-N
XLogP3.48
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 22611490) is 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is CN1CCC(c2c[nH]c3ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc23)CC1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is VRKRZYGTVCYYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O4S2/c1-24-6-4-10(5-7-24)13-9-23-14-3-2-11(8-12(13)14)25(30(26,27)15(17,18)19)31(28,29)16(20,21)22/h2-3,8-10,23H,4-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 493.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 22611490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).