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

C28H22F3N3O4 — CID 177307933

IUPAC5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H22F3N3O4/c29-28(30,31)22-12-8-19(9-13-22)17-34-23(25(35)20-4-2-1-3-5-20)14-15-24(34)27(37)32-16-18-6-10-21(11-7-18)26(36)33-38/h1-15,38H,16-17H2,(H,32,37)(H,33,36)
InChIKeyDGGLHZCAWMMOIZ-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.84
Rot. Bonds8

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

5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide (PubChem CID 177307933) has the molecular formula C28H22F3N3O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
PubChem CID177307933
Molecular FormulaC28H22F3N3O4
Molecular Weight521.50 g/mol
Exact Mass521.16
IUPAC Name5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H22F3N3O4/c29-28(30,31)22-12-8-19(9-13-22)17-34-23(25(35)20-4-2-1-3-5-20)14-15-24(34)27(37)32-16-18-6-10-21(11-7-18)26(36)33-38/h1-15,38H,16-17H2,(H,32,37)(H,33,36)
InChIKeyDGGLHZCAWMMOIZ-UHFFFAOYSA-N
XLogP4.84
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-benzoyl-N-[(3-chlorophenyl)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 73294479
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 88850560
4-(benzamidomethyl)benzoic acid
CID 10879683
methyl 4-benzoyl-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 73294103
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
[4-(hydroxycarbamoyl)phenyl]methylcarbamic acid
CID 87544855
CID 161391832
CID 161391832
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25403084
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The IUPAC name of 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide (CID 177307933) is 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The canonical SMILES for 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide is O=C(NO)c1ccc(CNC(=O)c2ccc(C(=O)c3ccccc3)n2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
The InChIKey is DGGLHZCAWMMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O4/c29-28(30,31)22-12-8-19(9-13-22)17-34-23(25(35)20-4-2-1-3-5-20)14-15-24(34)27(37)32-16-18-6-10-21(11-7-18)26(36)33-38/h1-15,38H,16-17H2,(H,32,37)(H,33,36).
What are the key properties of 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide?
5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 177307933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).