N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide

C20H14ClF5N2O — CID 142993996

IUPACN-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCc1cc(C(F)(F)F)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)n1CCl
InChIInChI=1S/C20H14ClF5N2O/c1-11-9-14(20(24,25)26)18(28(11)10-21)12-5-7-13(8-6-12)27-19(29)17-15(22)3-2-4-16(17)23/h2-9H,10H2,1H3,(H,27,29)
InChIKeyJKQJKMBVIKCDKH-UHFFFAOYSA-N
MW428.79 g/mol
LogP6.21
Rot. Bonds4

About N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide

N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 142993996) has the molecular formula C20H14ClF5N2O and a molecular weight of 428.79 g/mol. Its IUPAC name is N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID142993996
Molecular FormulaC20H14ClF5N2O
Molecular Weight428.79 g/mol
Exact Mass428.07
IUPAC NameN-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCc1cc(C(F)(F)F)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)n1CCl
InChIInChI=1S/C20H14ClF5N2O/c1-11-9-14(20(24,25)26)18(28(11)10-21)12-5-7-13(8-6-12)27-19(29)17-15(22)3-2-4-16(17)23/h2-9H,10H2,1H3,(H,27,29)
InChIKeyJKQJKMBVIKCDKH-UHFFFAOYSA-N
XLogP6.21
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
2,6-difluoro-N-[4-[[2-(trifluoromethyl)phenyl]methyl]phenyl]benzamide
CID 90393724
2-fluoro-N-[4-[2-fluoro-6-(trifluoromethyl)phenyl]phenyl]benzamide
CID 151067192
2,3-difluoro-N-[4-[5-fluoro-2-(trifluoromethyl)indolizin-3-yl]phenyl]benzamide
CID 11487330
2,3-difluoro-N-[4-[2-(trifluoromethyl)indolizin-3-yl]phenyl]benzamide
CID 11235393
N-[4-(2,5-dichlorophenyl)phenyl]-2,6-difluorobenzamide
CID 11222663
2,6-difluoro-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]benzamide
CID 78778266
2,6-difluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64794940
2,6-difluoro-N-[4-[(E)-3-methylpent-2-en-2-yl]phenyl]benzamide
CID 58110509
2,6-difluoro-N-[4-(propylsulfamoyl)phenyl]benzamide
CID 17146819
N-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-2,6-difluorobenzamide
CID 90557184
N-[4-(bromomethyl)phenyl]-2,6-difluorobenzamide
CID 114310878

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide (CID 142993996) is N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide is Cc1cc(C(F)(F)F)c(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)n1CCl.
What is the InChIKey of N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is JKQJKMBVIKCDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O/c1-11-9-14(20(24,25)26)18(28(11)10-21)12-5-7-13(8-6-12)27-19(29)17-15(22)3-2-4-16(17)23/h2-9H,10H2,1H3,(H,27,29).
What are the key properties of N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide?
N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 428.79 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(chloromethyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 142993996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).