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

C21H16Cl2F6N2O — CID 44512360

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N2O/c1-11-4-12(2-3-16(11)18(32)31-10-20(24,25)26)17-8-19(9-30-17,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7H,8-10H2,1H3,(H,31,32)
InChIKeyTVUSDKSFNGEBMU-UHFFFAOYSA-N
MW497.27 g/mol
LogP6.29
Rot. Bonds4

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

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 44512360) has the molecular formula C21H16Cl2F6N2O and a molecular weight of 497.27 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID44512360
Molecular FormulaC21H16Cl2F6N2O
Molecular Weight497.27 g/mol
Exact Mass496.05
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H16Cl2F6N2O/c1-11-4-12(2-3-16(11)18(32)31-10-20(24,25)26)17-8-19(9-30-17,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7H,8-10H2,1H3,(H,31,32)
InChIKeyTVUSDKSFNGEBMU-UHFFFAOYSA-N
XLogP6.29
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.27
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Fluralaner
CID 25144319
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
Fluralaner, (S)-
CID 54671401
4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-N-[(3-fluorophenyl)methyl]benzamide
CID 10271858
N-[(3-chlorophenyl)-[1-(dimethylamino)cyclopentyl]methyl]-2,4-bis(trifluoromethyl)benzamide
CID 11620175
Fluralaner Impurity 103
CID 25216495
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]benzamide
CID 25216898
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2-fluoroethylamino)-2-oxoethyl]-2-methylbenzamide
CID 25217140
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]-N,2-dimethylbenzamide
CID 44512362
4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 44602784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 44512360) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is TVUSDKSFNGEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F6N2O/c1-11-4-12(2-3-16(11)18(32)31-10-20(24,25)26)17-8-19(9-30-17,21(27,28)29)13-5-14(22)7-15(23)6-13/h2-7H,8-10H2,1H3,(H,31,32).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 497.27 g/mol, XLogP of 6.29, 4 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]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 44512360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).