About tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 86589449) has the molecular formula C30H30F3N3O4
and a molecular weight of 553.58 g/mol. Its IUPAC name is tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate |
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| PubChem CID | 86589449 |
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| Molecular Formula | C30H30F3N3O4 |
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| Molecular Weight | 553.58 g/mol |
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| Exact Mass | 553.22 |
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| IUPAC Name | tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate |
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| SMILES | Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)OC(C)(C)C)c2)ccn1 |
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| InChI | InChI=1S/C30H30F3N3O4/c1-17-12-20(10-11-34-17)19-6-5-7-21(13-19)26(37)16-27(38)35-25-15-23(30(31,32)33)22(18-8-9-18)14-24(25)36-28(39)40-29(2,3)4/h5-7,10-15,18H,8-9,16H2,1-4H3,(H,35,38)(H,36,39) |
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| InChIKey | KKIWZIPGDCNEAM-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 97.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 553.58 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 86589449) is tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)c(C4CC4)cc3NC(=O)OC(C)(C)C)c2)ccn1.
What is the InChIKey of tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KKIWZIPGDCNEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-17-12-20(10-11-34-17)19-6-5-7-21(13-19)26(37)16-27(38)35-25-15-23(30(31,32)33)22(18-8-9-18)14-24(25)36-28(39)40-29(2,3)4/h5-7,10-15,18H,8-9,16H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 553.58 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86589449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).