methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate

C18H18F6N2O4 — CID 137363050

IUPACmethyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(C#N)C(c1ccc(NC(=O)OC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F6N2O4/c1-15(2,3)30-14(28)26-11-7-5-10(6-8-11)16(17(19,20)21,18(22,23)24)12(9-25)13(27)29-4/h5-8,12H,1-4H3,(H,26,28)
InChIKeyWLVVTVFCVPUGSQ-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.71
Rot. Bonds4

About methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate

methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate (PubChem CID 137363050) has the molecular formula C18H18F6N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate
PubChem CID137363050
Molecular FormulaC18H18F6N2O4
Molecular Weight440.34 g/mol
Exact Mass440.12
IUPAC Namemethyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(C#N)C(c1ccc(NC(=O)OC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H18F6N2O4/c1-15(2,3)30-14(28)26-11-7-5-10(6-8-11)16(17(19,20)21,18(22,23)24)12(9-25)13(27)29-4/h5-8,12H,1-4H3,(H,26,28)
InChIKeyWLVVTVFCVPUGSQ-UHFFFAOYSA-N
XLogP4.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate (CID 137363050) is methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate is COC(=O)C(C#N)C(c1ccc(NC(=O)OC(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate?
The InChIKey is WLVVTVFCVPUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O4/c1-15(2,3)30-14(28)26-11-7-5-10(6-8-11)16(17(19,20)21,18(22,23)24)12(9-25)13(27)29-4/h5-8,12H,1-4H3,(H,26,28).
What are the key properties of methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate?
methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate has a molecular weight of 440.34 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4,4,4-trifluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 137363050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).