methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate

C18H21F3N4O4 — CID 135010267

IUPACmethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(Cc1cn(-c2ccccc2)nn1)(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-16(2,3)29-15(27)22-17(14(26)28-4,18(19,20)21)10-12-11-25(24-23-12)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,22,27)
InChIKeyJQAZOIHSMROFOK-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.81
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate

methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate (PubChem CID 135010267) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate
PubChem CID135010267
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate
SMILESCOC(=O)C(Cc1cn(-c2ccccc2)nn1)(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-16(2,3)29-15(27)22-17(14(26)28-4,18(19,20)21)10-12-11-25(24-23-12)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,22,27)
InChIKeyJQAZOIHSMROFOK-UHFFFAOYSA-N
XLogP2.81
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate (CID 135010267) is methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate is COC(=O)C(Cc1cn(-c2ccccc2)nn1)(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate?
The InChIKey is JQAZOIHSMROFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-16(2,3)29-15(27)22-17(14(26)28-4,18(19,20)21)10-12-11-25(24-23-12)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,22,27).
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate?
methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate has a molecular weight of 414.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1-phenyltriazol-4-yl)methyl]propanoate is sourced from PubChem (CID 135010267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).