5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C28H27F3N6O2 — CID 122694923

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(F)(F)F)cncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F3N6O2/c1-17-26(36(2)35-34-17)20-12-21-25(33-13-20)24-22(14-32-15-23(24)39-16-28(29,30)31)37(21)27(18-6-4-3-5-7-18)19-8-10-38-11-9-19/h3-7,12-15,19,27H,8-11,16H2,1-2H3
InChIKeyRKQPAURAVZZQIX-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.65
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122694923) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122694923
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(F)(F)F)cncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H27F3N6O2/c1-17-26(36(2)35-34-17)20-12-21-25(33-13-20)24-22(14-32-15-23(24)39-16-28(29,30)31)37(21)27(18-6-4-3-5-7-18)19-8-10-38-11-9-19/h3-7,12-15,19,27H,8-11,16H2,1-2H3
InChIKeyRKQPAURAVZZQIX-UHFFFAOYSA-N
XLogP5.65
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122694923) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCC(F)(F)F)cncc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is RKQPAURAVZZQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-17-26(36(2)35-34-17)20-12-21-25(33-13-20)24-22(14-32-15-23(24)39-16-28(29,30)31)37(21)27(18-6-4-3-5-7-18)19-8-10-38-11-9-19/h3-7,12-15,19,27H,8-11,16H2,1-2H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 536.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-13-(2,2,2-trifluoroethoxy)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122694923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).