1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C22H22F3N5OS — CID 88929918

IUPAC1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC2=CSC(C(F)(F)F)=C=C2)CC1
InChIInChI=1S/C22H22F3N5OS/c1-13(31)21-28-17-10-27-20-16(4-7-26-20)19(17)30(21)15-5-8-29(9-6-15)11-14-2-3-18(32-12-14)22(23,24)25/h2,4,7,10,12-13,15,31H,5-6,8-9,11H2,1H3,(H,26,27)
InChIKeyHLTUZYHNJFOLLA-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.83
Rot. Bonds4

About 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 88929918) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID88929918
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC2=CSC(C(F)(F)F)=C=C2)CC1
InChIInChI=1S/C22H22F3N5OS/c1-13(31)21-28-17-10-27-20-16(4-7-26-20)19(17)30(21)15-5-8-29(9-6-15)11-14-2-3-18(32-12-14)22(23,24)25/h2,4,7,10,12-13,15,31H,5-6,8-9,11H2,1H3,(H,26,27)
InChIKeyHLTUZYHNJFOLLA-UHFFFAOYSA-N
XLogP4.83
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395266
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579
3-(1-benzylpiperidin-4-yl)-4-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395153
(1R)-1-[3-[4-(1,2,4-triazol-4-yl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229526
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
(1R)-1-[3-(4-imidazol-1-ylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229527
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
(1R)-1-[3-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 53341298
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 88929918) is 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CC(O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC2=CSC(C(F)(F)F)=C=C2)CC1.
What is the InChIKey of 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is HLTUZYHNJFOLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-13(31)21-28-17-10-27-20-16(4-7-26-20)19(17)30(21)15-5-8-29(9-6-15)11-14-2-3-18(32-12-14)22(23,24)25/h2,4,7,10,12-13,15,31H,5-6,8-9,11H2,1H3,(H,26,27).
What are the key properties of 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 461.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[6-(trifluoromethyl)thiopyran-3-yl]methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 88929918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).