5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

C27H25F3N2O — CID 50938875

IUPAC5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC(c3cccc(C(F)(F)F)c3)=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C27H25F3N2O/c1-14-13-33-24-18-9-10-19-17(8-5-11-26(19,2)3)21(18)23-22(20(14)24)31-25(32-23)15-6-4-7-16(12-15)27(28,29)30/h4,6-7,9-10,12-13,22-23H,5,8,11H2,1-3H3,(H,31,32)
InChIKeyWIIIFWKKNPUOIP-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.03
Rot. Bonds1

About 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (PubChem CID 50938875) has the molecular formula C27H25F3N2O and a molecular weight of 450.50 g/mol. Its IUPAC name is 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.

Molecular Properties

Compound Name5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
PubChem CID50938875
Molecular FormulaC27H25F3N2O
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC(c3cccc(C(F)(F)F)c3)=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C27H25F3N2O/c1-14-13-33-24-18-9-10-19-17(8-5-11-26(19,2)3)21(18)23-22(20(14)24)31-25(32-23)15-6-4-7-16(12-15)27(28,29)30/h4,6-7,9-10,12-13,22-23H,5,8,11H2,1-3H3,(H,31,32)
InChIKeyWIIIFWKKNPUOIP-UHFFFAOYSA-N
XLogP7.03
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene 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 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The IUPAC name of 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (CID 50938875) is 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.
What is the SMILES notation for 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The canonical SMILES for 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is Cc1coc2c1C1NC(c3cccc(C(F)(F)F)c3)=NC1c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The InChIKey is WIIIFWKKNPUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O/c1-14-13-33-24-18-9-10-19-17(8-5-11-26(19,2)3)21(18)23-22(20(14)24)31-25(32-23)15-6-4-7-16(12-15)27(28,29)30/h4,6-7,9-10,12-13,22-23H,5,8,11H2,1-3H3,(H,31,32).
What are the key properties of 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene has a molecular weight of 450.50 g/mol, XLogP of 7.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is sourced from PubChem (CID 50938875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).