ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

C33H38F7N3O3 — CID 91377099

About ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 91377099) has the molecular formula C33H38F7N3O3 and a molecular weight of 657.67 g/mol. Its IUPAC name is ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• PubChem CID: 91377099
• Molecular Formula: C33H38F7N3O3
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.28
• IUPAC Name: ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
• SMILES: CCOC(=O)C12CC1CN(C1CCN(C(=O)N(CC)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C1)C2
• InChI: InChI=1S/C33H38F7N3O3/c1-5-42(20(4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40)30(45)43-10-9-26(15-28(43)27-8-7-25(34)11-19(27)3)41-17-24-16-31(24,18-41)29(44)46-6-2/h7-8,11-14,20,24,26,28H,5-6,9-10,15-18H2,1-4H3
• InChIKey: RTZMLYPWSPXXIZ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The IUPAC name of ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 91377099) is ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate.

What is the SMILES notation for ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The canonical SMILES for ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1CN(C1CCN(C(=O)N(CC)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C1)C2.

What is the InChIKey of ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

The InChIKey is RTZMLYPWSPXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F7N3O3/c1-5-42(20(4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40)30(45)43-10-9-26(15-28(43)27-8-7-25(34)11-19(27)3)41-17-24-16-31(24,18-41)29(44)46-6-2/h7-8,11-14,20,24,26,28H,5-6,9-10,15-18H2,1-4H3.

What are the key properties of ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate?

ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 657.67 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-ethylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 91377099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).