About methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate (PubChem CID 68967980) has the molecular formula C30H28F3N5O5S
and a molecular weight of 627.65 g/mol. Its IUPAC name is methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate.
Molecular Properties
| Compound Name | methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate |
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| PubChem CID | 68967980 |
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| Molecular Formula | C30H28F3N5O5S |
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| Molecular Weight | 627.65 g/mol |
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| Exact Mass | 627.18 |
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| IUPAC Name | methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate |
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| SMILES | COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C30H28F3N5O5S/c1-43-29(40)38(22-12-6-3-7-13-22)35-28(39)26-23-14-8-9-15-25(23)34-27(21-10-4-2-5-11-21)24(26)20-36-16-18-37(19-17-36)44(41,42)30(31,32)33/h2-15H,16-20H2,1H3,(H,35,39) |
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| InChIKey | LNVQEVBCKOOFLZ-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 112.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 627.65 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The IUPAC name of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate (CID 68967980) is methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate.
What is the SMILES notation for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The canonical SMILES for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate is COC(=O)N(NC(=O)c1c(CN2CCN(S(=O)(=O)C(F)(F)F)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
The InChIKey is LNVQEVBCKOOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O5S/c1-43-29(40)38(22-12-6-3-7-13-22)35-28(39)26-23-14-8-9-15-25(23)34-27(21-10-4-2-5-11-21)24(26)20-36-16-18-37(19-17-36)44(41,42)30(31,32)33/h2-15H,16-20H2,1H3,(H,35,39).
What are the key properties of methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate?
methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate has a molecular weight of 627.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenyl-N-[[2-phenyl-3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinoline-4-carbonyl]amino]carbamate is sourced from PubChem (CID 68967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).