(9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C54H46F6N10O5S2 — CID 161202742

About (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 161202742) has the molecular formula C54H46F6N10O5S2 and a molecular weight of 1093.15 g/mol. Its IUPAC name is (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 161202742
• Molecular Formula: C54H46F6N10O5S2
• Molecular Weight: 1093.15 g/mol
• Exact Mass: 1092.30
• IUPAC Name: (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1nc2ccccc2o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1nc2ccccc2o1)Oc1ccccc1.S.S
• InChI: InChI=1S/C24H18F3N5O2.C16H14F3N3.C14H10N2O3.2H2S/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;17-14(18-10-6-2-1-3-7-10)16-13-15-11-8-4-5-9-12(11)19-13;;/h1-9,12,16H,10-11,13H2,(H,29,30,33);1-5,8,12H,6-7,9H2,(H,20,21);1-9H,(H,15,16,17);2*1H2/t16-;12-;;;/m00.../s1
• InChIKey: UVETWJXJAWAWNT-ILGOSLEUSA-N
• XLogP: 12.98
• TPSA: 167.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.15
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 161202742) is (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is FC(F)(F)c1cccc(-c2ccc3c(n2)N[C@H]2CCN3C2)c1.O=C(Nc1nc2ccccc2o1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.O=C(Nc1nc2ccccc2o1)Oc1ccccc1.S.S.

What is the InChIKey of (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is UVETWJXJAWAWNT-ILGOSLEUSA-N. The full InChI is InChI=1S/C24H18F3N5O2.C16H14F3N3.C14H10N2O3.2H2S/c25-24(26,27)15-5-3-4-14(12-15)17-8-9-19-21(28-17)32(16-10-11-31(19)13-16)23(33)30-22-29-18-6-1-2-7-20(18)34-22;17-16(18,19)11-3-1-2-10(8-11)13-4-5-14-15(21-13)20-12-6-7-22(14)9-12;17-14(18-10-6-2-1-3-7-10)16-13-15-11-8-4-5-9-12(11)19-13;;/h1-9,12,16H,10-11,13H2,(H,29,30,33);1-5,8,12H,6-7,9H2,(H,20,21);1-9H,(H,15,16,17);2*1H2/t16-;12-;;;/m00.../s1.

What are the key properties of (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

(9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 1093.15 g/mol, XLogP of 12.98, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(1,3-benzoxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;phenyl N-(1,3-benzoxazol-2-yl)carbamate;sulfane;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 161202742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).