About methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 118060202) has the molecular formula C30H27F3N4O4
and a molecular weight of 564.56 g/mol. Its IUPAC name is methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate |
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| PubChem CID | 118060202 |
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| Molecular Formula | C30H27F3N4O4 |
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| Molecular Weight | 564.56 g/mol |
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| Exact Mass | 564.20 |
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| IUPAC Name | methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate |
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| SMILES | COC(=O)C1(c2ccc(-c3ccc(-n4nnc(C)c4NC(=O)OC(C)c4cccc(C(F)(F)F)c4)cc3)cc2)CC1 |
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| InChI | InChI=1S/C30H27F3N4O4/c1-18-26(34-28(39)41-19(2)22-5-4-6-24(17-22)30(31,32)33)37(36-35-18)25-13-9-21(10-14-25)20-7-11-23(12-8-20)29(15-16-29)27(38)40-3/h4-14,17,19H,15-16H2,1-3H3,(H,34,39) |
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| InChIKey | LXGKJYLSCOIJSD-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 95.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.56 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 118060202) is methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-n4nnc(C)c4NC(=O)OC(C)c4cccc(C(F)(F)F)c4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is LXGKJYLSCOIJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-18-26(34-28(39)41-19(2)22-5-4-6-24(17-22)30(31,32)33)37(36-35-18)25-13-9-21(10-14-25)20-7-11-23(12-8-20)29(15-16-29)27(38)40-3/h4-14,17,19H,15-16H2,1-3H3,(H,34,39).
What are the key properties of methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 564.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[4-methyl-5-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).