N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide

C21H19Cl2F3N2O — CID 58092108

IUPACN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H19Cl2F3N2O/c1-13(29)28(2)11-14-3-5-15(6-4-14)19-10-20(12-27-19,21(24,25)26)16-7-17(22)9-18(23)8-16/h3-9H,10-12H2,1-2H3
InChIKeyUIVNVEARXHUPOA-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.66
Rot. Bonds4

About N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide

N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide (PubChem CID 58092108) has the molecular formula C21H19Cl2F3N2O and a molecular weight of 443.30 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide
PubChem CID58092108
Molecular FormulaC21H19Cl2F3N2O
Molecular Weight443.30 g/mol
Exact Mass442.08
IUPAC NameN-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H19Cl2F3N2O/c1-13(29)28(2)11-14-3-5-15(6-4-14)19-10-20(12-27-19,21(24,25)26)16-7-17(22)9-18(23)8-16/h3-9H,10-12H2,1-2H3
InChIKeyUIVNVEARXHUPOA-UHFFFAOYSA-N
XLogP5.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-{2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzyl}acetamide
CID 44183261
N-({4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl) 3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl)acetamide
CID 44183405
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44512360
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
CID 58092087
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]butanamide
CID 58200066
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
CID 58200110
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 58200163
N-[[4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4H-isothiazol-3-yl]-2-methyl-phenyl]methyl]-N-ethyl-2-ethylsulfanyl-acetamide
CID 71622110
1-[3-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 71816519
1-[3-[4-[3-(3,5-Dichloro-4-fluorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 72205559
1-[3-Fluoro-3-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]azetidin-1-yl]-2-methylpropan-1-one
CID 72205561
1-[3-[4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 72206115

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide (CID 58092108) is N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide?
The InChIKey is UIVNVEARXHUPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O/c1-13(29)28(2)11-14-3-5-15(6-4-14)19-10-20(12-27-19,21(24,25)26)16-7-17(22)9-18(23)8-16/h3-9H,10-12H2,1-2H3.
What are the key properties of N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide?
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide has a molecular weight of 443.30 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 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)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 58092108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).