methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate

C22H18F3NO3 — CID 73294103

IUPACmethyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(C)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c1-14-18(20(27)16-6-4-3-5-7-16)12-19(21(28)29-2)26(14)13-15-8-10-17(11-9-15)22(23,24)25/h3-12H,13H2,1-2H3
InChIKeyWSANMJSIHAGDGS-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.88
Rot. Bonds5

About methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate

methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 73294103) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
PubChem CID73294103
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Namemethyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2ccccc2)c(C)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO3/c1-14-18(20(27)16-6-4-3-5-7-16)12-19(21(28)29-2)26(14)13-15-8-10-17(11-9-15)22(23,24)25/h3-12H,13H2,1-2H3
InChIKeyWSANMJSIHAGDGS-UHFFFAOYSA-N
XLogP4.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 73294479
dimethyl 1-benzyl-5-methylpyrrole-2,4-dicarboxylate
CID 11818528
methyl 4-acetyl-1-benzyl-5-methylpyrrole-2-carboxylate
CID 12027879
methyl 3-bromo-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 58297673
[4-(trifluoromethyl)phenyl]-[4-[(2,3,5-trimethylpyrrol-1-yl)methyl]phenyl]methanone
CID 57236919
5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 177307933
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 18526237
CID 161391832
CID 161391832
methyl 4-amino-1-benzyl-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207175
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate (CID 73294103) is methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2ccccc2)c(C)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is WSANMJSIHAGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-14-18(20(27)16-6-4-3-5-7-16)12-19(21(28)29-2)26(14)13-15-8-10-17(11-9-15)22(23,24)25/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate?
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 73294103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).