methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate

C18H18F6N2O4 — CID 118362594

IUPACmethyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
SMILESCOC(=O)C[C@](NC(=O)CC#N)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H18F6N2O4/c1-29-15(28)11-16(18(22,23)24,26-14(27)7-9-25)12-3-5-13(6-4-12)30-10-2-8-17(19,20)21/h3-6H,2,7-8,10-11H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyOJRYWKJJWVSDJT-INIZCTEOSA-N
MW440.34 g/mol
LogP3.76
Rot. Bonds9

About methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate

methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate (PubChem CID 118362594) has the molecular formula C18H18F6N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
PubChem CID118362594
Molecular FormulaC18H18F6N2O4
Molecular Weight440.34 g/mol
Exact Mass440.12
IUPAC Namemethyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
SMILESCOC(=O)C[C@](NC(=O)CC#N)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H18F6N2O4/c1-29-15(28)11-16(18(22,23)24,26-14(27)7-9-25)12-3-5-13(6-4-12)30-10-2-8-17(19,20)21/h3-6H,2,7-8,10-11H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyOJRYWKJJWVSDJT-INIZCTEOSA-N
XLogP3.76
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate?
The IUPAC name of methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate (CID 118362594) is methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate.
What is the SMILES notation for methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate?
The canonical SMILES for methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate is COC(=O)C[C@](NC(=O)CC#N)(c1ccc(OCCCC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate?
The InChIKey is OJRYWKJJWVSDJT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F6N2O4/c1-29-15(28)11-16(18(22,23)24,26-14(27)7-9-25)12-3-5-13(6-4-12)30-10-2-8-17(19,20)21/h3-6H,2,7-8,10-11H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate?
methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate has a molecular weight of 440.34 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate is sourced from PubChem (CID 118362594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).