13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

C22H26F3N5O2 — CID 71264090

IUPAC13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESO=c1[nH]c(=O)n(C2CCC(CN3CCC(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)14-6-9-29(10-7-14)12-13-1-3-15(4-2-13)30-18-16-5-8-26-19(16)27-11-17(18)20(31)28-21(30)32/h5,8,11,13-15H,1-4,6-7,9-10,12H2,(H,26,27)(H,28,31,32)
InChIKeyUYDIAFXSWPRAOU-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.57
Rot. Bonds3

About 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione

13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (PubChem CID 71264090) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
PubChem CID71264090
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
SMILESO=c1[nH]c(=O)n(C2CCC(CN3CCC(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12
InChIInChI=1S/C22H26F3N5O2/c23-22(24,25)14-6-9-29(10-7-14)12-13-1-3-15(4-2-13)30-18-16-5-8-26-19(16)27-11-17(18)20(31)28-21(30)32/h5,8,11,13-15H,1-4,6-7,9-10,12H2,(H,26,27)(H,28,31,32)
InChIKeyUYDIAFXSWPRAOU-UHFFFAOYSA-N
XLogP3.57
TPSA86.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione (CID 71264090) is 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is O=c1[nH]c(=O)n(C2CCC(CN3CCC(C(F)(F)F)CC3)CC2)c2c1cnc1[nH]ccc12.
What is the InChIKey of 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is UYDIAFXSWPRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c23-22(24,25)14-6-9-29(10-7-14)12-13-1-3-15(4-2-13)30-18-16-5-8-26-19(16)27-11-17(18)20(31)28-21(30)32/h5,8,11,13-15H,1-4,6-7,9-10,12H2,(H,26,27)(H,28,31,32).
What are the key properties of 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione?
13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 449.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 71264090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).