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

C21H21Cl2F3N2O — CID 66719869

IUPACN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H21Cl2F3N2O/c1-13-7-19(4-3-15(13)11-27-14(2)29)28-6-5-20(12-28,21(24,25)26)16-8-17(22)10-18(23)9-16/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,27,29)
InChIKeyARRVSSCJFGOGKE-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.65
Rot. Bonds4

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

N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide (PubChem CID 66719869) has the molecular formula C21H21Cl2F3N2O and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide
PubChem CID66719869
Molecular FormulaC21H21Cl2F3N2O
Molecular Weight445.31 g/mol
Exact Mass444.10
IUPAC NameN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H21Cl2F3N2O/c1-13-7-19(4-3-15(13)11-27-14(2)29)28-6-5-20(12-28,21(24,25)26)16-8-17(22)10-18(23)9-16/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,27,29)
InChIKeyARRVSSCJFGOGKE-UHFFFAOYSA-N
XLogP5.65
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 ≤ 55.65
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-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide?
The IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide (CID 66719869) is N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide is CC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide?
The InChIKey is ARRVSSCJFGOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3N2O/c1-13-7-19(4-3-15(13)11-27-14(2)29)28-6-5-20(12-28,21(24,25)26)16-8-17(22)10-18(23)9-16/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,27,29).
What are the key properties of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide?
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide has a molecular weight of 445.31 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylphenyl]methyl]acetamide is sourced from PubChem (CID 66719869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).