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

C17H18F2N6 — CID 58394646

IUPAC3-[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
SMILESN#CCCN1CCC(n2c(C(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H18F2N6/c18-15(19)17-23-13-10-22-16-12(2-6-21-16)14(13)25(17)11-3-8-24(9-4-11)7-1-5-20/h2,6,10-11,15H,1,3-4,7-9H2,(H,21,22)
InChIKeyCEZODMKBNFXJHW-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.40
Rot. Bonds4

About 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

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 (PubChem CID 58394646) has the molecular formula C17H18F2N6 and a molecular weight of 344.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID58394646
Molecular FormulaC17H18F2N6
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Name3-[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
SMILESN#CCCN1CCC(n2c(C(F)F)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H18F2N6/c18-15(19)17-23-13-10-22-16-12(2-6-21-16)14(13)25(17)11-3-8-24(9-4-11)7-1-5-20/h2,6,10-11,15H,1,3-4,7-9H2,(H,21,22)
InChIKeyCEZODMKBNFXJHW-UHFFFAOYSA-N
XLogP3.40
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
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-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
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
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
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
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 67343448
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
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
3-[4-[4-(oxolan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]butanenitrile
CID 58394909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCN1CCC(n2c(C(F)F)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 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?
The InChIKey is CEZODMKBNFXJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6/c18-15(19)17-23-13-10-22-16-12(2-6-21-16)14(13)25(17)11-3-8-24(9-4-11)7-1-5-20/h2,6,10-11,15H,1,3-4,7-9H2,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 344.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58394646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).