1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C21H21F3N6O — CID 77397480

IUPAC1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1n1ccc2cnc3[nH]ccc3c21
InChIInChI=1S/C21H21F3N6O/c1-13-3-7-28(18(31)12-29-8-5-17(27-29)21(22,23)24)11-16(13)30-9-4-14-10-26-20-15(19(14)30)2-6-25-20/h2,4-6,8-10,13,16H,3,7,11-12H2,1H3,(H,25,26)
InChIKeyXEOWOZCBUYTDSA-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.84
Rot. Bonds3

About 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 77397480) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID77397480
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1n1ccc2cnc3[nH]ccc3c21
InChIInChI=1S/C21H21F3N6O/c1-13-3-7-28(18(31)12-29-8-5-17(27-29)21(22,23)24)11-16(13)30-9-4-14-10-26-20-15(19(14)30)2-6-25-20/h2,4-6,8-10,13,16H,3,7,11-12H2,1H3,(H,25,26)
InChIKeyXEOWOZCBUYTDSA-UHFFFAOYSA-N
XLogP3.84
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 77397480) is 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1n1ccc2cnc3[nH]ccc3c21.
What is the InChIKey of 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is XEOWOZCBUYTDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-13-3-7-28(18(31)12-29-8-5-17(27-29)21(22,23)24)11-16(13)30-9-4-14-10-26-20-15(19(14)30)2-6-25-20/h2,4-6,8-10,13,16H,3,7,11-12H2,1H3,(H,25,26).
What are the key properties of 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 430.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 77397480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).