About 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 140901221) has the molecular formula C32H30F3N3O2
and a molecular weight of 545.61 g/mol. Its IUPAC name is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide |
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| PubChem CID | 140901221 |
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| Molecular Formula | C32H30F3N3O2 |
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| Molecular Weight | 545.61 g/mol |
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| Exact Mass | 545.23 |
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| IUPAC Name | 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide |
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| SMILES | Cn1c(CC2(C(N)=O)CC2)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21 |
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| InChI | InChI=1S/C32H30F3N3O2/c1-37-26(19-31(10-11-31)30(36)40)17-24-16-23(18-27(28(24)37)21-6-8-25(33)9-7-21)20-2-4-22(5-3-20)29(39)38-14-12-32(34,35)13-15-38/h2-9,16-18H,10-15,19H2,1H3,(H2,36,40) |
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| InChIKey | RFEGOEAKVXFUHE-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 68.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.61 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide (CID 140901221) is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide is Cn1c(CC2(C(N)=O)CC2)cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c21.
What is the InChIKey of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is RFEGOEAKVXFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O2/c1-37-26(19-31(10-11-31)30(36)40)17-24-16-23(18-27(28(24)37)21-6-8-25(33)9-7-21)20-2-4-22(5-3-20)29(39)38-14-12-32(34,35)13-15-38/h2-9,16-18H,10-15,19H2,1H3,(H2,36,40).
What are the key properties of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide?
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140901221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).