[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate

C29H30F7N3O4 — CID 24771587

About [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate

[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 24771587) has the molecular formula C29H30F7N3O4 and a molecular weight of 617.56 g/mol. Its IUPAC name is [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
• PubChem CID: 24771587
• Molecular Formula: C29H30F7N3O4
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.21
• IUPAC Name: [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)C2CCC(=O)N2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H30F7N3O4/c1-15-10-20(30)4-5-22(15)24-14-21(43-26(41)23-6-7-25(40)37-23)8-9-39(24)27(42)38(3)16(2)17-11-18(28(31,32)33)13-19(12-17)29(34,35)36/h4-5,10-13,16,21,23-24H,6-9,14H2,1-3H3,(H,37,40)/t16-,21-,23?,24+/m0/s1
• InChIKey: FOUWAYSUGDYLIY-BNTBGBDSSA-N
• XLogP: 6.31
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate?

The IUPAC name of [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate (CID 24771587) is [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate is Cc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)C2CCC(=O)N2)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate?

The InChIKey is FOUWAYSUGDYLIY-BNTBGBDSSA-N. The full InChI is InChI=1S/C29H30F7N3O4/c1-15-10-20(30)4-5-22(15)24-14-21(43-26(41)23-6-7-25(40)37-23)8-9-39(24)27(42)38(3)16(2)17-11-18(28(31,32)33)13-19(12-17)29(34,35)36/h4-5,10-13,16,21,23-24H,6-9,14H2,1-3H3,(H,37,40)/t16-,21-,23?,24+/m0/s1.

What are the key properties of [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate?

[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 617.56 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 24771587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).