About 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide
1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 10231823) has the molecular formula C35H26F3N3O2
and a molecular weight of 577.61 g/mol. Its IUPAC name is 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide |
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| PubChem CID | 10231823 |
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| Molecular Formula | C35H26F3N3O2 |
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| Molecular Weight | 577.61 g/mol |
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| Exact Mass | 577.20 |
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| IUPAC Name | 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide |
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| SMILES | Cn1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1C(=O)NCC#Cc1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H26F3N3O2/c1-41-23-29(40-33(42)31-12-6-5-11-30(31)27-17-19-28(20-18-27)35(36,37)38)22-32(41)34(43)39-21-7-8-24-13-15-26(16-14-24)25-9-3-2-4-10-25/h2-6,9-20,22-23H,21H2,1H3,(H,39,43)(H,40,42) |
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| InChIKey | WHDPPODAZUHMFE-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 63.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.61 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 10231823) is 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1C(=O)NCC#Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is WHDPPODAZUHMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O2/c1-41-23-29(40-33(42)31-12-6-5-11-30(31)27-17-19-28(20-18-27)35(36,37)38)22-32(41)34(43)39-21-7-8-24-13-15-26(16-14-24)25-9-3-2-4-10-25/h2-6,9-20,22-23H,21H2,1H3,(H,39,43)(H,40,42).
What are the key properties of 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(4-phenylphenyl)prop-2-ynyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 10231823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).