(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C26H21ClF3N3O3S — CID 98045747

About (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045747) has the molecular formula C26H21ClF3N3O3S and a molecular weight of 547.99 g/mol. Its IUPAC name is (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 98045747
• Molecular Formula: C26H21ClF3N3O3S
• Molecular Weight: 547.99 g/mol
• Exact Mass: 547.09
• IUPAC Name: (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H21ClF3N3O3S/c1-25-20(23(34)31-16-11-9-15(27)10-12-16)21(18-7-4-8-19(35-2)22(18)36-25)32-24(37)33(25)17-6-3-5-14(13-17)26(28,29)30/h3-13,20-21H,1-2H3,(H,31,34)(H,32,37)/t20-,21+,25-/m0/s1
• InChIKey: VPUCWUUHINZTIX-BKSPAHHJSA-N
• XLogP: 6.17
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.99
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045747) is (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is VPUCWUUHINZTIX-BKSPAHHJSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3S/c1-25-20(23(34)31-16-11-9-15(27)10-12-16)21(18-7-4-8-19(35-2)22(18)36-25)32-24(37)33(25)17-6-3-5-14(13-17)26(28,29)30/h3-13,20-21H,1-2H3,(H,31,34)(H,32,37)/t20-,21+,25-/m0/s1.

What are the key properties of (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 547.99 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98045747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).