1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one

C28H35ClF3N3O2 — CID 59312390

About 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one

1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one (PubChem CID 59312390) has the molecular formula C28H35ClF3N3O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
• PubChem CID: 59312390
• Molecular Formula: C28H35ClF3N3O2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one
• SMILES: CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C28H35ClF3N3O2/c1-33(18-21-8-10-23(11-9-21)28(30,31)32)26-20-35(19-25(26)22-5-4-6-24(29)17-22)27(36)7-2-3-12-34-13-15-37-16-14-34/h4-6,8-11,17,25-26H,2-3,7,12-16,18-20H2,1H3/t25-,26+/m1/s1
• InChIKey: MIJSAISSRJFWAM-FTJBHMTQSA-N
• XLogP: 5.29
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?

The IUPAC name of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one (CID 59312390) is 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one.

What is the SMILES notation for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?

The canonical SMILES for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one is CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)CCCCN2CCOCC2)C[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?

The InChIKey is MIJSAISSRJFWAM-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H35ClF3N3O2/c1-33(18-21-8-10-23(11-9-21)28(30,31)32)26-20-35(19-25(26)22-5-4-6-24(29)17-22)27(36)7-2-3-12-34-13-15-37-16-14-34/h4-6,8-11,17,25-26H,2-3,7,12-16,18-20H2,1H3/t25-,26+/m1/s1.

What are the key properties of 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one?

1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one has a molecular weight of 538.05 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-5-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 59312390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).