2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide

C23H21F7N4O3 — CID 86655727

About 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide

2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 86655727) has the molecular formula C23H21F7N4O3 and a molecular weight of 534.43 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
• PubChem CID: 86655727
• Molecular Formula: C23H21F7N4O3
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
• SMILES: CN(C(=O)N(C)[C@@H]1CN(C(=O)C(N)=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H21F7N4O3/c1-32(16-8-13(22(25,26)27)7-14(9-16)23(28,29)30)21(37)33(2)18-11-34(20(36)19(31)35)10-17(18)12-3-5-15(24)6-4-12/h3-9,17-18H,10-11H2,1-2H3,(H2,31,35)/t17-,18+/m0/s1
• InChIKey: NNVQQANCBHXBLT-ZWKOTPCHSA-N
• XLogP: 3.83
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?

The IUPAC name of 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 86655727) is 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?

The canonical SMILES for 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide is CN(C(=O)N(C)[C@@H]1CN(C(=O)C(N)=O)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?

The InChIKey is NNVQQANCBHXBLT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H21F7N4O3/c1-32(16-8-13(22(25,26)27)7-14(9-16)23(28,29)30)21(37)33(2)18-11-34(20(36)19(31)35)10-17(18)12-3-5-15(24)6-4-12/h3-9,17-18H,10-11H2,1-2H3,(H2,31,35)/t17-,18+/m0/s1.

What are the key properties of 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?

2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 534.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 86655727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).