(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene

C21H16F6N6O — CID 162653720

IUPAC(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene
SMILESFC(F)(F)c1cc2cc(c1)OC/C=C/CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C21H16F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h1,3-6,9-11H,2,7-8H2,(H2,28,29,31,32,33)/b3-1+
InChIKeyIFMMQRPFAUETKS-HNQUOIGGSA-N
MW482.39 g/mol
LogP5.47
Rot. Bonds1

About (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene

(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene (PubChem CID 162653720) has the molecular formula C21H16F6N6O and a molecular weight of 482.39 g/mol. Its IUPAC name is (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene.

Molecular Properties

Compound Name(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene
PubChem CID162653720
Molecular FormulaC21H16F6N6O
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene
SMILESFC(F)(F)c1cc2cc(c1)OC/C=C/CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C21H16F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h1,3-6,9-11H,2,7-8H2,(H2,28,29,31,32,33)/b3-1+
InChIKeyIFMMQRPFAUETKS-HNQUOIGGSA-N
XLogP5.47
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene?
The IUPAC name of (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene (CID 162653720) is (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene.
What is the SMILES notation for (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene?
The canonical SMILES for (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene is FC(F)(F)c1cc2cc(c1)OC/C=C/CCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2.
What is the InChIKey of (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene?
The InChIKey is IFMMQRPFAUETKS-HNQUOIGGSA-N. The full InChI is InChI=1S/C21H16F6N6O/c22-20(23,24)12-9-13-11-14(10-12)34-8-3-1-2-7-28-18-31-17(32-19(29-13)33-18)15-5-4-6-16(30-15)21(25,26)27/h1,3-6,9-11H,2,7-8H2,(H2,28,29,31,32,33)/b3-1+.
What are the key properties of (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene?
(11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene has a molecular weight of 482.39 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-17-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-14-oxa-2,4,6,8,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),11,15,17-heptaene is sourced from PubChem (CID 162653720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).