3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide

C16H19F3N6O2S — CID 123186915

IUPAC3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(c2ncc3cnc4[nH]ccc4n23)NC1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)4-6-28(26,27)24-10-1-2-12(21-7-10)15-23-9-11-8-22-14-13(25(11)15)3-5-20-14/h3,5,8-10,12,20-21,24H,1-2,4,6-7H2
InChIKeyPNTROMQLIBMFLI-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.88
Rot. Bonds5

About 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide (PubChem CID 123186915) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
PubChem CID123186915
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(c2ncc3cnc4[nH]ccc4n23)NC1
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)4-6-28(26,27)24-10-1-2-12(21-7-10)15-23-9-11-8-22-14-13(25(11)15)3-5-20-14/h3,5,8-10,12,20-21,24H,1-2,4,6-7H2
InChIKeyPNTROMQLIBMFLI-UHFFFAOYSA-N
XLogP1.88
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide 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 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide (CID 123186915) is 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(c2ncc3cnc4[nH]ccc4n23)NC1.
What is the InChIKey of 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
The InChIKey is PNTROMQLIBMFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c17-16(18,19)4-6-28(26,27)24-10-1-2-12(21-7-10)15-23-9-11-8-22-14-13(25(11)15)3-5-20-14/h3,5,8-10,12,20-21,24H,1-2,4,6-7H2.
What are the key properties of 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide has a molecular weight of 416.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[6-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 123186915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).