1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide

C34H28F3N3O2 — CID 10303339

IUPAC1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(CNC(=O)c3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3C)cc2)cc1
InChIInChI=1S/C34H28F3N3O2/c1-22-7-11-24(12-8-22)25-13-9-23(10-14-25)20-38-33(42)31-19-28(21-40(31)2)39-32(41)30-6-4-3-5-29(30)26-15-17-27(18-16-26)34(35,36)37/h3-19,21H,20H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyOHHJKEWYFFIELZ-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.87
Rot. Bonds7

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

1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 10303339) has the molecular formula C34H28F3N3O2 and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID10303339
Molecular FormulaC34H28F3N3O2
Molecular Weight567.61 g/mol
Exact Mass567.21
IUPAC Name1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCc1ccc(-c2ccc(CNC(=O)c3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3C)cc2)cc1
InChIInChI=1S/C34H28F3N3O2/c1-22-7-11-24(12-8-22)25-13-9-23(10-14-25)20-38-33(42)31-19-28(21-40(31)2)39-32(41)30-6-4-3-5-29(30)26-15-17-27(18-16-26)34(35,36)37/h3-19,21H,20H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyOHHJKEWYFFIELZ-UHFFFAOYSA-N
XLogP7.87
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 10303339) is 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide is Cc1ccc(-c2ccc(CNC(=O)c3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)cn3C)cc2)cc1.
What is the InChIKey of 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is OHHJKEWYFFIELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O2/c1-22-7-11-24(12-8-22)25-13-9-23(10-14-25)20-38-33(42)31-19-28(21-40(31)2)39-32(41)30-6-4-3-5-29(30)26-15-17-27(18-16-26)34(35,36)37/h3-19,21H,20H2,1-2H3,(H,38,42)(H,39,41).
What are the key properties of 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-(4-methylphenyl)phenyl]methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 10303339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).