(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone

C34H43F3N6O5 — CID 123765241

About (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone

(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone (PubChem CID 123765241) has the molecular formula C34H43F3N6O5 and a molecular weight of 672.75 g/mol. Its IUPAC name is (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
• PubChem CID: 123765241
• Molecular Formula: C34H43F3N6O5
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.32
• IUPAC Name: (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)C2(C=Cc3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCN(CC(F)(F)F)CC2
• InChI: InChI=1S/C34H43F3N6O5/c1-20(2)28-29(44)38-21(3)30(45)43-15-5-6-26(41-43)31(46)48-22(4)25-10-9-24-8-7-23(18-27(24)39-25)11-12-33(32(47)40-28)13-16-42(17-14-33)19-34(35,36)37/h7-12,18,20-22,26,28,41H,5-6,13-17,19H2,1-4H3,(H,38,44)(H,40,47)/t21-,22+,26-,28-/m0/s1
• InChIKey: VPJOKVMLBVQIJT-IPPITQEFSA-N
• XLogP: 3.65
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone (CID 123765241) is (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C2(C=Cc3ccc4ccc(nc4c3)[C@@H](C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)CCN(CC(F)(F)F)CC2.

What is the InChIKey of (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

The InChIKey is VPJOKVMLBVQIJT-IPPITQEFSA-N. The full InChI is InChI=1S/C34H43F3N6O5/c1-20(2)28-29(44)38-21(3)30(45)43-15-5-6-26(41-43)31(46)48-22(4)25-10-9-24-8-7-23(18-27(24)39-25)11-12-33(32(47)40-28)13-16-42(17-14-33)19-34(35,36)37/h7-12,18,20-22,26,28,41H,5-6,13-17,19H2,1-4H3,(H,38,44)(H,40,47)/t21-,22+,26-,28-/m0/s1.

What are the key properties of (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone?

(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone has a molecular weight of 672.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-1'-(2,2,2-trifluoroethyl)spiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-piperidine]-4,10,13,16-tetrone is sourced from PubChem (CID 123765241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).