tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate

C36H39F3N4O6 — CID 163823279

About tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate

tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate (PubChem CID 163823279) has the molecular formula C36H39F3N4O6 and a molecular weight of 680.72 g/mol. Its IUPAC name is tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate
• PubChem CID: 163823279
• Molecular Formula: C36H39F3N4O6
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.28
• IUPAC Name: tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)C(OCc1ccccc1)CC=CC[C@](OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
• InChI: InChI=1S/C36H39F3N4O6/c1-23-20-27(40-33(44)49-34(3,4)5)29-31-42-43-32(48-31)35(36(37,38)39,46-22-26-16-10-7-11-17-26)19-13-12-18-28(24(2)47-30(23)41-29)45-21-25-14-8-6-9-15-25/h6-17,20,24,28H,18-19,21-22H2,1-5H3,(H,40,44)/t24-,28?,35-/m1/s1
• InChIKey: AFVCUFIKUXZCIJ-PATIPRTCSA-N
• XLogP: 8.46
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate?

The IUPAC name of tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate (CID 163823279) is tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c2nc1O[C@H](C)C(OCc1ccccc1)CC=CC[C@](OCc1ccccc1)(C(F)(F)F)c1nnc-2o1.

What is the InChIKey of tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate?

The InChIKey is AFVCUFIKUXZCIJ-PATIPRTCSA-N. The full InChI is InChI=1S/C36H39F3N4O6/c1-23-20-27(40-33(44)49-34(3,4)5)29-31-42-43-32(48-31)35(36(37,38)39,46-22-26-16-10-7-11-17-26)19-13-12-18-28(24(2)47-30(23)41-29)45-21-25-14-8-6-9-15-25/h6-17,20,24,28H,18-19,21-22H2,1-5H3,(H,40,44)/t24-,28?,35-/m1/s1.

What are the key properties of tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate?

tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate has a molecular weight of 680.72 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6R,12R)-12,15-dimethyl-6,11-bis(phenylmethoxy)-6-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]carbamate is sourced from PubChem (CID 163823279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).