About 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317482) has the molecular formula C26H26ClF4N3O
and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide |
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| PubChem CID | 58317482 |
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| Molecular Formula | C26H26ClF4N3O |
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| Molecular Weight | 507.96 g/mol |
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| Exact Mass | 507.17 |
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| IUPAC Name | 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide |
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| SMILES | CC1=C(c2ccc(F)cc2)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1 |
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| InChI | InChI=1S/C26H26ClF4N3O/c1-15-13-32-24(23(15)17-4-7-19(28)8-5-17)33-14-16-2-9-20(10-3-16)34-25(35)21-12-18(26(29,30)31)6-11-22(21)27/h4-8,11-12,16,20H,2-3,9-10,13-14H2,1H3,(H,32,33)(H,34,35) |
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| InChIKey | LNRDGXPIGOWGAZ-UHFFFAOYSA-N |
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| XLogP | 6.26 |
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| TPSA | 53.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.96 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317482) is 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC1=C(c2ccc(F)cc2)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1.
What is the InChIKey of 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LNRDGXPIGOWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF4N3O/c1-15-13-32-24(23(15)17-4-7-19(28)8-5-17)33-14-16-2-9-20(10-3-16)34-25(35)21-12-18(26(29,30)31)6-11-22(21)27/h4-8,11-12,16,20H,2-3,9-10,13-14H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 507.96 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[4-(4-fluorophenyl)-3-methyl-2H-pyrrol-5-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).