5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C28H28F3N7O — CID 122694924

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28F3N7O/c1-17-26(37(2)36-35-17)20-12-22-25(33-13-20)24-21(34-16-28(29,30)31)14-32-15-23(24)38(22)27(18-6-4-3-5-7-18)19-8-10-39-11-9-19/h3-7,12-15,19,27,34H,8-11,16H2,1-2H3
InChIKeyNLLGQYYPWLEIJC-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.68
Rot. Bonds6

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694924) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694924
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)(F)F)cncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H28F3N7O/c1-17-26(37(2)36-35-17)20-12-22-25(33-13-20)24-21(34-16-28(29,30)31)14-32-15-23(24)38(22)27(18-6-4-3-5-7-18)19-8-10-39-11-9-19/h3-7,12-15,19,27,34H,8-11,16H2,1-2H3
InChIKeyNLLGQYYPWLEIJC-UHFFFAOYSA-N
XLogP5.68
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine 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]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694924) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(NCC(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]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is NLLGQYYPWLEIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-17-26(37(2)36-35-17)20-12-22-25(33-13-20)24-21(34-16-28(29,30)31)14-32-15-23(24)38(22)27(18-6-4-3-5-7-18)19-8-10-39-11-9-19/h3-7,12-15,19,27,34H,8-11,16H2,1-2H3.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 535.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 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]-N-(2,2,2-trifluoroethyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 122694924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).