(2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C34H40F7N3O5 — CID 173040396

About (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 173040396) has the molecular formula C34H40F7N3O5 and a molecular weight of 703.70 g/mol. Its IUPAC name is (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 173040396
• Molecular Formula: C34H40F7N3O5
• Molecular Weight: 703.70 g/mol
• Exact Mass: 703.29
• IUPAC Name: (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)=C1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
• InChI: InChI=1S/C34H40F7N3O5/c1-18(13-27(29(45)46)42-30(47)49-32(4,5)6)21-10-11-44(28(16-21)26-9-8-25(35)12-19(26)2)31(48)43(7)20(3)22-14-23(33(36,37)38)17-24(15-22)34(39,40)41/h8-9,12,14-15,17,20,27-28H,10-11,13,16H2,1-7H3,(H,42,47)(H,45,46)/t20-,27-,28-/m1/s1
• InChIKey: XMTBQMMGZVNJRQ-MVCUUDKNSA-N
• XLogP: 8.81
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.70
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 173040396) is (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)=C1CCN(C(=O)N(C)[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.

What is the InChIKey of (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is XMTBQMMGZVNJRQ-MVCUUDKNSA-N. The full InChI is InChI=1S/C34H40F7N3O5/c1-18(13-27(29(45)46)42-30(47)49-32(4,5)6)21-10-11-44(28(16-21)26-9-8-25(35)12-19(26)2)31(48)43(7)20(3)22-14-23(33(36,37)38)17-24(15-22)34(39,40)41/h8-9,12,14-15,17,20,27-28H,10-11,13,16H2,1-7H3,(H,42,47)(H,45,46)/t20-,27-,28-/m1/s1.

What are the key properties of (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 703.70 g/mol, XLogP of 8.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 173040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).