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

C21H28F2N6O — CID 87365030

IUPAC1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol
SMILESOC1CCN(C(c2nc3c(cnc4[nH]ccc43)[nH]2)C2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C21H28F2N6O/c22-17(23)12-28-7-2-13(3-8-28)19(29-9-4-14(30)5-10-29)21-26-16-11-25-20-15(1-6-24-20)18(16)27-21/h1,6,11,13-14,17,19,30H,2-5,7-10,12H2,(H,24,25)(H,26,27)
InChIKeySJXLZPSCFPOIFW-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.91
Rot. Bonds5

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

1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol (PubChem CID 87365030) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol
PubChem CID87365030
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Name1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol
SMILESOC1CCN(C(c2nc3c(cnc4[nH]ccc43)[nH]2)C2CCN(CC(F)F)CC2)CC1
InChIInChI=1S/C21H28F2N6O/c22-17(23)12-28-7-2-13(3-8-28)19(29-9-4-14(30)5-10-29)21-26-16-11-25-20-15(1-6-24-20)18(16)27-21/h1,6,11,13-14,17,19,30H,2-5,7-10,12H2,(H,24,25)(H,26,27)
InChIKeySJXLZPSCFPOIFW-UHFFFAOYSA-N
XLogP2.91
TPSA84.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]pyrrolidin-2-one
CID 67344868
1-(4-hydroxypiperidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 135142704
N-[(1-benzylpiperidin-4-yl)-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67344920
1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 167174900
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67325591
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
CID 67216423
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 142379943
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)cyclopropanesulfonamide
CID 123233529

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol?
The IUPAC name of 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol (CID 87365030) is 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol is OC1CCN(C(c2nc3c(cnc4[nH]ccc43)[nH]2)C2CCN(CC(F)F)CC2)CC1.
What is the InChIKey of 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol?
The InChIKey is SJXLZPSCFPOIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c22-17(23)12-28-7-2-13(3-8-28)19(29-9-4-14(30)5-10-29)21-26-16-11-25-20-15(1-6-24-20)18(16)27-21/h1,6,11,13-14,17,19,30H,2-5,7-10,12H2,(H,24,25)(H,26,27).
What are the key properties of 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol?
1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol has a molecular weight of 418.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,2-difluoroethyl)piperidin-4-yl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 87365030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).