About methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (PubChem CID 148619122) has the molecular formula C20H29F3N4O4
and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate |
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| PubChem CID | 148619122 |
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| Molecular Formula | C20H29F3N4O4 |
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| Molecular Weight | 446.47 g/mol |
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| Exact Mass | 446.21 |
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| IUPAC Name | methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate |
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| SMILES | COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)nc1C(F)(F)F |
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| InChI | InChI=1S/C20H29F3N4O4/c1-13(27(14-7-8-14)17(28)16-6-3-4-11-31-16)15-12-26(18(25-15)20(21,22)23)10-5-9-24-19(29)30-2/h12-14,16H,3-11H2,1-2H3,(H,24,29)/t13-,16-/m1/s1 |
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| InChIKey | NFXKQZDNXGFIJW-CZUORRHYSA-N |
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| XLogP | 3.27 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 446.47 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate (CID 148619122) is methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CCCCO2)C2CC2)nc1C(F)(F)F.
What is the InChIKey of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
The InChIKey is NFXKQZDNXGFIJW-CZUORRHYSA-N. The full InChI is InChI=1S/C20H29F3N4O4/c1-13(27(14-7-8-14)17(28)16-6-3-4-11-31-16)15-12-26(18(25-15)20(21,22)23)10-5-9-24-19(29)30-2/h12-14,16H,3-11H2,1-2H3,(H,24,29)/t13-,16-/m1/s1.
What are the key properties of methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate?
methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[(1R)-1-[cyclopropyl-[(2R)-oxane-2-carbonyl]amino]ethyl]-2-(trifluoromethyl)imidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 148619122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).