About tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 11490226) has the molecular formula C29H37F3N6O4
and a molecular weight of 590.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate |
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| PubChem CID | 11490226 |
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| Molecular Formula | C29H37F3N6O4 |
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| Molecular Weight | 590.65 g/mol |
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| Exact Mass | 590.28 |
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| IUPAC Name | tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cn2)CC1 |
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| InChI | InChI=1S/C29H37F3N6O4/c1-28(2,3)42-27(41)38-14-12-35(13-15-38)11-10-33-25(39)24-9-8-21(20-34-24)36-16-18-37(19-17-36)26(40)22-6-4-5-7-23(22)29(30,31)32/h4-9,20H,10-19H2,1-3H3,(H,33,39) |
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| InChIKey | FUKDYEWBHJSIEI-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 98.32 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.65 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate (CID 11490226) is tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FUKDYEWBHJSIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O4/c1-28(2,3)42-27(41)38-14-12-35(13-15-38)11-10-33-25(39)24-9-8-21(20-34-24)36-16-18-37(19-17-36)26(40)22-6-4-5-7-23(22)29(30,31)32/h4-9,20H,10-19H2,1-3H3,(H,33,39).
What are the key properties of tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 590.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carbonyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 11490226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).