[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

C19H21F3N6O — CID 58557208

IUPAC[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)15-4-2-8-27(15)18(29)26-7-1-3-12(11-26)14-9-24-16-10-25-17-13(28(14)16)5-6-23-17/h5-6,9-10,12,15,23H,1-4,7-8,11H2/t12-,15-/m1/s1
InChIKeySGXGDXCPUJOLCH-IUODEOHRSA-N
MW406.41 g/mol
LogP3.54
Rot. Bonds1

About [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone

[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 58557208) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID58557208
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C19H21F3N6O/c20-19(21,22)15-4-2-8-27(15)18(29)26-7-1-3-12(11-26)14-9-24-16-10-25-17-13(28(14)16)5-6-23-17/h5-6,9-10,12,15,23H,1-4,7-8,11H2/t12-,15-/m1/s1
InChIKeySGXGDXCPUJOLCH-IUODEOHRSA-N
XLogP3.54
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 58557208) is [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is O=C(N1CCC[C@@H](c2cnc3cnc4[nH]ccc4n23)C1)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is SGXGDXCPUJOLCH-IUODEOHRSA-N. The full InChI is InChI=1S/C19H21F3N6O/c20-19(21,22)15-4-2-8-27(15)18(29)26-7-1-3-12(11-26)14-9-24-16-10-25-17-13(28(14)16)5-6-23-17/h5-6,9-10,12,15,23H,1-4,7-8,11H2/t12-,15-/m1/s1.
What are the key properties of [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 406.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58557208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).