4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide

C28H22ClF3N2O2 — CID 73294479

IUPAC4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)c2ccccc2)cc(C(=O)NCc2cccc(Cl)c2)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22ClF3N2O2/c1-18-24(26(35)21-7-3-2-4-8-21)15-25(27(36)33-16-20-6-5-9-23(29)14-20)34(18)17-19-10-12-22(13-11-19)28(30,31)32/h2-15H,16-17H2,1H3,(H,33,36)
InChIKeyBLVAXHBNEHLJFI-UHFFFAOYSA-N
MW510.94 g/mol
LogP6.68
Rot. Bonds7

About 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide

4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 73294479) has the molecular formula C28H22ClF3N2O2 and a molecular weight of 510.94 g/mol. Its IUPAC name is 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
PubChem CID73294479
Molecular FormulaC28H22ClF3N2O2
Molecular Weight510.94 g/mol
Exact Mass510.13
IUPAC Name4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)c2ccccc2)cc(C(=O)NCc2cccc(Cl)c2)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H22ClF3N2O2/c1-18-24(26(35)21-7-3-2-4-8-21)15-25(27(36)33-16-20-6-5-9-23(29)14-20)34(18)17-19-10-12-22(13-11-19)28(30,31)32/h2-15H,16-17H2,1H3,(H,33,36)
InChIKeyBLVAXHBNEHLJFI-UHFFFAOYSA-N
XLogP6.68
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 177307933
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-[(4-tert-butylphenyl)methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039523
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152
N-[(3-chlorophenyl)methyl]-2-hydroxybenzamide
CID 18105910
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
N-[(3-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983262
N-[(3-chlorophenyl)methyl]-5-methylthiophene-3-carboxamide
CID 1246739

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide (CID 73294479) is 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide is Cc1c(C(=O)c2ccccc2)cc(C(=O)NCc2cccc(Cl)c2)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is BLVAXHBNEHLJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O2/c1-18-24(26(35)21-7-3-2-4-8-21)15-25(27(36)33-16-20-6-5-9-23(29)14-20)34(18)17-19-10-12-22(13-11-19)28(30,31)32/h2-15H,16-17H2,1H3,(H,33,36).
What are the key properties of 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 510.94 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 73294479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).