[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone

C24H22Cl3N3O2 — CID 67131512

About [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone

[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 67131512) has the molecular formula C24H22Cl3N3O2 and a molecular weight of 490.82 g/mol. Its IUPAC name is [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
• PubChem CID: 67131512
• Molecular Formula: C24H22Cl3N3O2
• Molecular Weight: 490.82 g/mol
• Exact Mass: 489.08
• IUPAC Name: [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
• SMILES: Cc1cc(C(=O)N2C[C@@H]([C@H](C)Oc3ccc(Cl)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)ccn1
• InChI: InChI=1S/C24H22Cl3N3O2/c1-14-9-17(7-8-28-14)24(31)30-12-19(15(2)32-23-6-4-18(25)11-29-23)20(13-30)16-3-5-21(26)22(27)10-16/h3-11,15,19-20H,12-13H2,1-2H3/t15-,19-,20+/m0/s1
• InChIKey: NOZGALXCFJDYBE-RYGJVYDSSA-N
• XLogP: 6.07
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.82
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?

The IUPAC name of [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 67131512) is [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

What is the SMILES notation for [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?

The canonical SMILES for [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2C[C@@H]([C@H](C)Oc3ccc(Cl)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)ccn1.

What is the InChIKey of [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?

The InChIKey is NOZGALXCFJDYBE-RYGJVYDSSA-N. The full InChI is InChI=1S/C24H22Cl3N3O2/c1-14-9-17(7-8-28-14)24(31)30-12-19(15(2)32-23-6-4-18(25)11-29-23)20(13-30)16-3-5-21(26)22(27)10-16/h3-11,15,19-20H,12-13H2,1-2H3/t15-,19-,20+/m0/s1.

What are the key properties of [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?

[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 490.82 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 67131512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).