N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C33H25ClF3N3O2 — CID 90697035

IUPACN-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(-c3ccc(Cl)cc3)cc2)n(C)c1NC=O
InChIInChI=1S/C33H25ClF3N3O2/c1-20-29(39-32(42)28-6-4-3-5-27(28)23-11-15-25(16-12-23)33(35,36)37)30(40(2)31(20)38-19-41)24-9-7-21(8-10-24)22-13-17-26(34)18-14-22/h3-19H,1-2H3,(H,38,41)(H,39,42)
InChIKeyLUBVSVMXCDKQGZ-UHFFFAOYSA-N
MW588.03 g/mol
LogP8.83
Rot. Bonds7

About N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 90697035) has the molecular formula C33H25ClF3N3O2 and a molecular weight of 588.03 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID90697035
Molecular FormulaC33H25ClF3N3O2
Molecular Weight588.03 g/mol
Exact Mass587.16
IUPAC NameN-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(-c3ccc(Cl)cc3)cc2)n(C)c1NC=O
InChIInChI=1S/C33H25ClF3N3O2/c1-20-29(39-32(42)28-6-4-3-5-27(28)23-11-15-25(16-12-23)33(35,36)37)30(40(2)31(20)38-19-41)24-9-7-21(8-10-24)22-13-17-26(34)18-14-22/h3-19H,1-2H3,(H,38,41)(H,39,42)
InChIKeyLUBVSVMXCDKQGZ-UHFFFAOYSA-N
XLogP8.83
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
1-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-2-carboxamide
CID 12051311
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
N-[1-(3-aminopropyl)-5-[N-formyl-4-(4-methylphenyl)anilino]-4-methylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 90957953
2-(4-chlorophenyl)-N-phenylbenzamide
CID 102340259
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
N-[2-methyl-6-[4-(trifluoromethyl)phenyl]phenyl]formamide
CID 102337966
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028
N-(6-formylquinolin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59710980
N-[[4-(4-methylphenyl)phenyl]methyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 12051304
sodium 1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxylate
CID 68952931

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 90697035) is N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1c(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(-c2ccc(-c3ccc(Cl)cc3)cc2)n(C)c1NC=O.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LUBVSVMXCDKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF3N3O2/c1-20-29(39-32(42)28-6-4-3-5-27(28)23-11-15-25(16-12-23)33(35,36)37)30(40(2)31(20)38-19-41)24-9-7-21(8-10-24)22-13-17-26(34)18-14-22/h3-19H,1-2H3,(H,38,41)(H,39,42).
What are the key properties of N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 588.03 g/mol, XLogP of 8.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)phenyl]-5-formamido-1,4-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90697035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).