4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide

C20H17Cl2F3N2O — CID 44512362

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H17Cl2F3N2O/c1-11-5-12(3-4-16(11)18(28)26-2)17-9-19(10-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,26,28)
InChIKeyPSJHUASVWIHTNN-UHFFFAOYSA-N
MW429.27 g/mol
LogP5.35
Rot. Bonds3

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

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide (PubChem CID 44512362) has the molecular formula C20H17Cl2F3N2O and a molecular weight of 429.27 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide
PubChem CID44512362
Molecular FormulaC20H17Cl2F3N2O
Molecular Weight429.27 g/mol
Exact Mass428.07
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H17Cl2F3N2O/c1-11-5-12(3-4-16(11)18(28)26-2)17-9-19(10-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,26,28)
InChIKeyPSJHUASVWIHTNN-UHFFFAOYSA-N
XLogP5.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.27
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
N-({4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl) 3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl)acetamide
CID 44183405
4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 44512302
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44512360
4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44602784
4-[(Z)-C-[(Z)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916469
4-[5-(3,5-dichlorophenyl)-4-methyl-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916472
4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 46916705
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 54759938
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide (CID 44512362) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide?
The InChIKey is PSJHUASVWIHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O/c1-11-5-12(3-4-16(11)18(28)26-2)17-9-19(10-27-17,20(23,24)25)13-6-14(21)8-15(22)7-13/h3-8H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide has a molecular weight of 429.27 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 44512362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).