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

C21H21Cl2F3N2O — CID 66802268

IUPACN-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H21Cl2F3N2O/c1-14(29)27-8-6-15-2-4-19(5-3-15)28-9-7-20(13-28,21(24,25)26)16-10-17(22)12-18(23)11-16/h2-5,10-12H,6-9,13H2,1H3,(H,27,29)
InChIKeyYWDMSSAZHAYGGS-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.38
Rot. Bonds5

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

N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 66802268) has the molecular formula C21H21Cl2F3N2O and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
PubChem CID66802268
Molecular FormulaC21H21Cl2F3N2O
Molecular Weight445.31 g/mol
Exact Mass444.10
IUPAC NameN-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H21Cl2F3N2O/c1-14(29)27-8-6-15-2-4-19(5-3-15)28-9-7-20(13-28,21(24,25)26)16-10-17(22)12-18(23)11-16/h2-5,10-12H,6-9,13H2,1H3,(H,27,29)
InChIKeyYWDMSSAZHAYGGS-UHFFFAOYSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (CID 66802268) is N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is YWDMSSAZHAYGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O/c1-14(29)27-8-6-15-2-4-19(5-3-15)28-9-7-20(13-28,21(24,25)26)16-10-17(22)12-18(23)11-16/h2-5,10-12H,6-9,13H2,1H3,(H,27,29).
What are the key properties of N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 445.31 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 66802268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).