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

C32H35F3N8O — CID 138403652

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(CC(F)(F)F)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H35F3N8O/c1-21-29(40(2)39-38-21)24-18-26-28(36-19-24)25-8-9-27(42-14-12-41(13-15-42)20-32(33,34)35)37-31(25)43(26)30(22-6-4-3-5-7-22)23-10-16-44-17-11-23/h3-9,18-19,23,30H,10-17,20H2,1-2H3/t30-/m1/s1
InChIKeyXNTCNVRLCLZEDX-SSEXGKCCSA-N
MW604.68 g/mol
LogP5.39
Rot. Bonds6

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

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403652) has the molecular formula C32H35F3N8O and a molecular weight of 604.68 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403652
Molecular FormulaC32H35F3N8O
Molecular Weight604.68 g/mol
Exact Mass604.29
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(CC(F)(F)F)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H35F3N8O/c1-21-29(40(2)39-38-21)24-18-26-28(36-19-24)25-8-9-27(42-14-12-41(13-15-42)20-32(33,34)35)37-31(25)43(26)30(22-6-4-3-5-7-22)23-10-16-44-17-11-23/h3-9,18-19,23,30H,10-17,20H2,1-2H3/t30-/m1/s1
InChIKeyXNTCNVRLCLZEDX-SSEXGKCCSA-N
XLogP5.39
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403652) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(CC(F)(F)F)CC4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XNTCNVRLCLZEDX-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H35F3N8O/c1-21-29(40(2)39-38-21)24-18-26-28(36-19-24)25-8-9-27(42-14-12-41(13-15-42)20-32(33,34)35)37-31(25)43(26)30(22-6-4-3-5-7-22)23-10-16-44-17-11-23/h3-9,18-19,23,30H,10-17,20H2,1-2H3/t30-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 604.68 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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]-11-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138403652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).