About (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide
(Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide (PubChem CID 142276863) has the molecular formula C38H44F3N3O2
and a molecular weight of 631.78 g/mol. Its IUPAC name is (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide.
Molecular Properties
| Compound Name | (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide |
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| PubChem CID | 142276863 |
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| Molecular Formula | C38H44F3N3O2 |
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| Molecular Weight | 631.78 g/mol |
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| Exact Mass | 631.34 |
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| IUPAC Name | (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide |
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| SMILES | C/C=C\C.CC1=CC(CCCCN2CCC(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)(C(N)=O)c2ccccc21 |
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| InChI | InChI=1S/C34H36F3N3O2.C4H8/c1-23-22-33(32(38)42,30-11-5-4-8-27(23)30)18-6-7-19-40-20-16-26(17-21-40)39-31(41)29-10-3-2-9-28(29)24-12-14-25(15-13-24)34(35,36)37;1-3-4-2/h2-5,8-15,22,26H,6-7,16-21H2,1H3,(H2,38,42)(H,39,41);3-4H,1-2H3/b;4-3- |
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| InChIKey | CUKXXBFPVGSKRD-QGAMPUOQSA-N |
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| XLogP | 8.16 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.78 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide?
The IUPAC name of (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide (CID 142276863) is (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide.
What is the SMILES notation for (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide?
The canonical SMILES for (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide is C/C=C\C.CC1=CC(CCCCN2CCC(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)(C(N)=O)c2ccccc21.
What is the InChIKey of (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide?
The InChIKey is CUKXXBFPVGSKRD-QGAMPUOQSA-N. The full InChI is InChI=1S/C34H36F3N3O2.C4H8/c1-23-22-33(32(38)42,30-11-5-4-8-27(23)30)18-6-7-19-40-20-16-26(17-21-40)39-31(41)29-10-3-2-9-28(29)24-12-14-25(15-13-24)34(35,36)37;1-3-4-2/h2-5,8-15,22,26H,6-7,16-21H2,1H3,(H2,38,42)(H,39,41);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide?
(Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide has a molecular weight of 631.78 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;3-methyl-1-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]indene-1-carboxamide is sourced from PubChem (CID 142276863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).