tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol

C57H70F6N6O7 — CID 158387152

About tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol

tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol (PubChem CID 158387152) has the molecular formula C57H70F6N6O7 and a molecular weight of 1065.21 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol
• PubChem CID: 158387152
• Molecular Formula: C57H70F6N6O7
• Molecular Weight: 1065.21 g/mol
• Exact Mass: 1064.52
• IUPAC Name: tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol
• SMILES: CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCc2ccc3c(n2)CCC3)C1=O.CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)n1ccn(CCCc2ccc3c(n2)CCC3)c1=O.CO
• InChI: InChI=1S/C28H34F3N3O3.C28H32F3N3O3.CH4O/c2*1-27(2,3)37-25(35)18-24(20-8-4-9-21(17-20)28(29,30)31)34-16-15-33(26(34)36)14-6-10-22-13-12-19-7-5-11-23(19)32-22;1-2/h4,8-9,12-13,17,24H,5-7,10-11,14-16,18H2,1-3H3;4,8-9,12-13,15-17,24H,5-7,10-11,14,18H2,1-3H3;2H,1H3
• InChIKey: GWMSQJPSFMGCSY-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 149.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.21
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol?

The IUPAC name of tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol (CID 158387152) is tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol.

What is the SMILES notation for tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol?

The canonical SMILES for tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol is CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCc2ccc3c(n2)CCC3)C1=O.CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)n1ccn(CCCc2ccc3c(n2)CCC3)c1=O.CO.

What is the InChIKey of tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol?

The InChIKey is GWMSQJPSFMGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O3.C28H32F3N3O3.CH4O/c2*1-27(2,3)37-25(35)18-24(20-8-4-9-21(17-20)28(29,30)31)34-16-15-33(26(34)36)14-6-10-22-13-12-19-7-5-11-23(19)32-22;1-2/h4,8-9,12-13,17,24H,5-7,10-11,14-16,18H2,1-3H3;4,8-9,12-13,15-17,24H,5-7,10-11,14,18H2,1-3H3;2H,1H3.

What are the key properties of tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol?

tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol has a molecular weight of 1065.21 g/mol, XLogP of 10.85, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;tert-butyl 3-[3-[3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;methanol is sourced from PubChem (CID 158387152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).