(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

C38H43F3N6O5S — CID 146117242

About (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one

(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (PubChem CID 146117242) has the molecular formula C38H43F3N6O5S and a molecular weight of 752.86 g/mol. Its IUPAC name is (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.

Molecular Properties

• Compound Name: (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
• PubChem CID: 146117242
• Molecular Formula: C38H43F3N6O5S
• Molecular Weight: 752.86 g/mol
• Exact Mass: 752.30
• IUPAC Name: (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one
• SMILES: O=C1NC2(CCOc3ccc(C(F)(F)F)cc3S(=O)(=O)N3C[C@H](OCc4cn(Cc5ccccc5)nn4)C[C@@H]13)CCN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C38H43F3N6O5S/c39-38(40,41)30-13-14-34-35(22-30)53(49,50)47-26-32(52-27-31-25-46(44-43-31)24-29-10-5-2-6-11-29)23-33(47)36(48)42-37(17-21-51-34)15-19-45(20-16-37)18-7-12-28-8-3-1-4-9-28/h1-6,8-11,13-14,22,25,32-33H,7,12,15-21,23-24,26-27H2,(H,42,48)/t32-,33+/m1/s1
• InChIKey: WTTNMYNHWQFSCL-SAIUNTKASA-N
• XLogP: 5.06
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.86
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?

The IUPAC name of (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one (CID 146117242) is (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one.

What is the SMILES notation for (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?

The canonical SMILES for (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is O=C1NC2(CCOc3ccc(C(F)(F)F)cc3S(=O)(=O)N3C[C@H](OCc4cn(Cc5ccccc5)nn4)C[C@@H]13)CCN(CCCc1ccccc1)CC2.

What is the InChIKey of (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?

The InChIKey is WTTNMYNHWQFSCL-SAIUNTKASA-N. The full InChI is InChI=1S/C38H43F3N6O5S/c39-38(40,41)30-13-14-34-35(22-30)53(49,50)47-26-32(52-27-31-25-46(44-43-31)24-29-10-5-2-6-11-29)23-33(47)36(48)42-37(17-21-51-34)15-19-45(20-16-37)18-7-12-28-8-3-1-4-9-28/h1-6,8-11,13-14,22,25,32-33H,7,12,15-21,23-24,26-27H2,(H,42,48)/t32-,33+/m1/s1.

What are the key properties of (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one?

(5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one has a molecular weight of 752.86 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-[(1-benzyltriazol-4-yl)methoxy]-2,2-dioxo-1'-(3-phenylpropyl)-17-(trifluoromethyl)spiro[13-oxa-2λ6-thia-3,9-diazatricyclo[12.4.0.03,7]octadeca-1(14),15,17-triene-10,4'-piperidine]-8-one is sourced from PubChem (CID 146117242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).