3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

C28H26F3N3O4 — CID 134691261

IUPAC3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4C[C@@]3(C)Oc3ccc(OC(F)(F)F)cc34)c2)cc1
InChIInChI=1S/C28H26F3N3O4/c1-17-6-8-18(9-7-17)12-13-32-25(35)19-4-3-5-20(14-19)34-26(36)33-23-16-27(34,2)38-24-11-10-21(15-22(23)24)37-28(29,30)31/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,32,35)(H,33,36)/t23?,27-/m1/s1
InChIKeyRYHYWLHSWQQSOP-IQHZPMLTSA-N
MW525.53 g/mol
LogP5.64
Rot. Bonds6

About 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide

3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 134691261) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
PubChem CID134691261
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
SMILESCc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4C[C@@]3(C)Oc3ccc(OC(F)(F)F)cc34)c2)cc1
InChIInChI=1S/C28H26F3N3O4/c1-17-6-8-18(9-7-17)12-13-32-25(35)19-4-3-5-20(14-19)34-26(36)33-23-16-27(34,2)38-24-11-10-21(15-22(23)24)37-28(29,30)31/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,32,35)(H,33,36)/t23?,27-/m1/s1
InChIKeyRYHYWLHSWQQSOP-IQHZPMLTSA-N
XLogP5.64
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide (CID 134691261) is 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is Cc1ccc(CCNC(=O)c2cccc(N3C(=O)NC4C[C@@]3(C)Oc3ccc(OC(F)(F)F)cc34)c2)cc1.
What is the InChIKey of 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?
The InChIKey is RYHYWLHSWQQSOP-IQHZPMLTSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-17-6-8-18(9-7-17)12-13-32-25(35)19-4-3-5-20(14-19)34-26(36)33-23-16-27(34,2)38-24-11-10-21(15-22(23)24)37-28(29,30)31/h3-11,14-15,23H,12-13,16H2,1-2H3,(H,32,35)(H,33,36)/t23?,27-/m1/s1.
What are the key properties of 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide?
3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 525.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9R)-9-methyl-11-oxo-4-(trifluoromethoxy)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 134691261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).