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

C21H21Cl2F3N2O — CID 53261931

IUPACN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H21Cl2F3N2O/c1-13(27-14(2)29)15-3-5-19(6-4-15)28-8-7-20(12-28,21(24,25)26)16-9-17(22)11-18(23)10-16/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29)
InChIKeyXKNMEJYWLGWFPI-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.90
Rot. Bonds4

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

N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 53261931) has the molecular formula C21H21Cl2F3N2O and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
PubChem CID53261931
Molecular FormulaC21H21Cl2F3N2O
Molecular Weight445.31 g/mol
Exact Mass444.10
IUPAC NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H21Cl2F3N2O/c1-13(27-14(2)29)15-3-5-19(6-4-15)28-8-7-20(12-28,21(24,25)26)16-9-17(22)11-18(23)10-16/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29)
InChIKeyXKNMEJYWLGWFPI-UHFFFAOYSA-N
XLogP5.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]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 N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (CID 53261931) is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is XKNMEJYWLGWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O/c1-13(27-14(2)29)15-3-5-19(6-4-15)28-8-7-20(12-28,21(24,25)26)16-9-17(22)11-18(23)10-16/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29).
What are the key properties of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 445.31 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 53261931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).