N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

C17H21F3N6O2S — CID 58395286

IUPACN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N6O2S/c1-29(27,28)23-9-14-24-13-8-22-16-12(2-5-21-16)15(13)26(14)11-3-6-25(7-4-11)10-17(18,19)20/h2,5,8,11,23H,3-4,6-7,9-10H2,1H3,(H,21,22)
InChIKeyQCDYMUNPZWBSLY-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.16
Rot. Bonds5

About N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (PubChem CID 58395286) has the molecular formula C17H21F3N6O2S and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
PubChem CID58395286
Molecular FormulaC17H21F3N6O2S
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC NameN-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H21F3N6O2S/c1-29(27,28)23-9-14-24-13-8-22-16-12(2-5-21-16)15(13)26(14)11-3-6-25(7-4-11)10-17(18,19)20/h2,5,8,11,23H,3-4,6-7,9-10H2,1H3,(H,21,22)
InChIKeyQCDYMUNPZWBSLY-UHFFFAOYSA-N
XLogP2.16
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (CID 58395286) is N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The InChIKey is QCDYMUNPZWBSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2S/c1-29(27,28)23-9-14-24-13-8-22-16-12(2-5-21-16)15(13)26(14)11-3-6-25(7-4-11)10-17(18,19)20/h2,5,8,11,23H,3-4,6-7,9-10H2,1H3,(H,21,22).
What are the key properties of N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide has a molecular weight of 430.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 58395286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).