(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene

C22H18F6N6O — CID 162668321

IUPAC(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene
SMILESFC(F)(F)c1cc2cc(c1)OC/C=C\CCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)13-10-14-12-15(11-13)35-9-4-2-1-3-8-29-19-32-18(33-20(30-14)34-19)16-6-5-7-17(31-16)22(26,27)28/h2,4-7,10-12H,1,3,8-9H2,(H2,29,30,32,33,34)/b4-2-
InChIKeyFAMLELDKQOPNEV-RQOWECAXSA-N
MW496.42 g/mol
LogP5.86
Rot. Bonds1

About (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene

(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene (PubChem CID 162668321) has the molecular formula C22H18F6N6O and a molecular weight of 496.42 g/mol. Its IUPAC name is (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene.

Molecular Properties

Compound Name(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene
PubChem CID162668321
Molecular FormulaC22H18F6N6O
Molecular Weight496.42 g/mol
Exact Mass496.14
IUPAC Name(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene
SMILESFC(F)(F)c1cc2cc(c1)OC/C=C\CCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIInChI=1S/C22H18F6N6O/c23-21(24,25)13-10-14-12-15(11-13)35-9-4-2-1-3-8-29-19-32-18(33-20(30-14)34-19)16-6-5-7-17(31-16)22(26,27)28/h2,4-7,10-12H,1,3,8-9H2,(H2,29,30,32,33,34)/b4-2-
InChIKeyFAMLELDKQOPNEV-RQOWECAXSA-N
XLogP5.86
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene?
The IUPAC name of (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene (CID 162668321) is (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene.
What is the SMILES notation for (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene?
The canonical SMILES for (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene is FC(F)(F)c1cc2cc(c1)OC/C=C\CCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2.
What is the InChIKey of (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene?
The InChIKey is FAMLELDKQOPNEV-RQOWECAXSA-N. The full InChI is InChI=1S/C22H18F6N6O/c23-21(24,25)13-10-14-12-15(11-13)35-9-4-2-1-3-8-29-19-32-18(33-20(30-14)34-19)16-6-5-7-17(31-16)22(26,27)28/h2,4-7,10-12H,1,3,8-9H2,(H2,29,30,32,33,34)/b4-2-.
What are the key properties of (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene?
(12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene has a molecular weight of 496.42 g/mol, XLogP of 5.86, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-18-(trifluoromethyl)-5-[6-(trifluoromethyl)-2-pyridinyl]-15-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(20),3,5,7(21),12,16,18-heptaene is sourced from PubChem (CID 162668321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).