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

C20H17Cl4F3N2O — CID 45376023

IUPAC2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
SMILESO=C(CCl)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=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)
InChIKeyPEISEHQKEIFNQS-UHFFFAOYSA-N
MW500.18 g/mol
LogP6.21
Rot. Bonds5

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 Name2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
PubChem CID45376023
Molecular FormulaC20H17Cl4F3N2O
Molecular Weight500.18 g/mol
Exact Mass498.00
IUPAC Name2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
SMILESO=C(CCl)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=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)
InChIKeyPEISEHQKEIFNQS-UHFFFAOYSA-N
XLogP6.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).