(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

C28H28ClF3N4O3 — CID 135307043

About (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 135307043) has the molecular formula C28H28ClF3N4O3 and a molecular weight of 561.00 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
• PubChem CID: 135307043
• Molecular Formula: C28H28ClF3N4O3
• Molecular Weight: 561.00 g/mol
• Exact Mass: 560.18
• IUPAC Name: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
• SMILES: O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl
• InChI: InChI=1S/C28H28ClF3N4O3/c29-25-4-2-1-3-21(25)17-35-18-23(34-16-20-5-9-22(10-6-20)28(30,31)32)15-26(35)27(37)33-14-13-19-7-11-24(12-8-19)36(38)39/h1-12,23,26,34H,13-18H2,(H,33,37)/t23-,26-/m0/s1
• InChIKey: ALKWQYXCSPYKKQ-OZXSUGGESA-N
• XLogP: 5.36
• TPSA: 87.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.00
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide (CID 135307043) is (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl.

What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?

The InChIKey is ALKWQYXCSPYKKQ-OZXSUGGESA-N. The full InChI is InChI=1S/C28H28ClF3N4O3/c29-25-4-2-1-3-21(25)17-35-18-23(34-16-20-5-9-22(10-6-20)28(30,31)32)15-26(35)27(37)33-14-13-19-7-11-24(12-8-19)36(38)39/h1-12,23,26,34H,13-18H2,(H,33,37)/t23-,26-/m0/s1.

What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 561.00 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135307043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).