tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate

C34H35F3N6O4 — CID 118974630

About tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate

tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate (PubChem CID 118974630) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate
• PubChem CID: 118974630
• Molecular Formula: C34H35F3N6O4
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.27
• IUPAC Name: tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1
• InChI: InChI=1S/C34H35F3N6O4/c1-33(2,3)47-32(45)39-12-5-6-21-14-23(29-18-38-20-46-29)17-25(15-21)40-31(44)43-26-11-13-42(19-26)28-10-9-27(41-30(28)43)22-7-4-8-24(16-22)34(35,36)37/h4,7-10,14-18,20,26H,5-6,11-13,19H2,1-3H3,(H,39,45)(H,40,44)/t26-/m0/s1
• InChIKey: UPUWJFWIRXCQFX-SANMLTNESA-N
• XLogP: 7.51
• TPSA: 112.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate (CID 118974630) is tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)cc(-c2cnco2)c1.

What is the InChIKey of tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate?

The InChIKey is UPUWJFWIRXCQFX-SANMLTNESA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-33(2,3)47-32(45)39-12-5-6-21-14-23(29-18-38-20-46-29)17-25(15-21)40-31(44)43-26-11-13-42(19-26)28-10-9-27(41-30(28)43)22-7-4-8-24(16-22)34(35,36)37/h4,7-10,14-18,20,26H,5-6,11-13,19H2,1-3H3,(H,39,45)(H,40,44)/t26-/m0/s1.

What are the key properties of tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate?

tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate has a molecular weight of 648.69 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(1,3-oxazol-5-yl)-5-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]propyl]carbamate is sourced from PubChem (CID 118974630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).