2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide

C20H17Cl4F3N2O — CID 45376023

About 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide

2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide (PubChem CID 45376023) has the molecular formula C20H17Cl4F3N2O and a molecular weight of 500.18 g/mol. Its IUPAC name is 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
• PubChem CID: 45376023
• Molecular Formula: C20H17Cl4F3N2O
• Molecular Weight: 500.18 g/mol
• Exact Mass: 498.00
• IUPAC Name: 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
• SMILES: O=C(CCl)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C20H17Cl4F3N2O/c21-9-18(30)28-10-12-1-2-16(8-17(12)24)29-4-3-19(11-29,20(25,26)27)13-5-14(22)7-15(23)6-13/h1-2,5-8H,3-4,9-11H2,(H,28,30)
• InChIKey: PEISEHQKEIFNQS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.18
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide?

The IUPAC name of 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide (CID 45376023) is 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide?

The canonical SMILES for 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide is O=C(CCl)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide?

The InChIKey is PEISEHQKEIFNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl4F3N2O/c21-9-18(30)28-10-12-1-2-16(8-17(12)24)29-4-3-19(11-29,20(25,26)27)13-5-14(22)7-15(23)6-13/h1-2,5-8H,3-4,9-11H2,(H,28,30).

What are the key properties of 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide?

2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide has a molecular weight of 500.18 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 45376023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).