methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate

C19H23F6NO4 — CID 10160614

IUPACmethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate
SMILESCOC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H23F6NO4/c1-12(2)16(28)26(11-5-4-6-15(27)30-3)14-9-7-13(8-10-14)17(29,18(20,21)22)19(23,24)25/h7-10,12,29H,4-6,11H2,1-3H3
InChIKeyKOMQBSDRYCOQSM-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.33
Rot. Bonds8

About methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate

methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate (PubChem CID 10160614) has the molecular formula C19H23F6NO4 and a molecular weight of 443.38 g/mol. Its IUPAC name is methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate
PubChem CID10160614
Molecular FormulaC19H23F6NO4
Molecular Weight443.38 g/mol
Exact Mass443.15
IUPAC Namemethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate
SMILESCOC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H23F6NO4/c1-12(2)16(28)26(11-5-4-6-15(27)30-3)14-9-7-13(8-10-14)17(29,18(20,21)22)19(23,24)25/h7-10,12,29H,4-6,11H2,1-3H3
InChIKeyKOMQBSDRYCOQSM-UHFFFAOYSA-N
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate?
The IUPAC name of methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate (CID 10160614) is methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate.
What is the SMILES notation for methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate?
The canonical SMILES for methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate is COC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate?
The InChIKey is KOMQBSDRYCOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO4/c1-12(2)16(28)26(11-5-4-6-15(27)30-3)14-9-7-13(8-10-14)17(29,18(20,21)22)19(23,24)25/h7-10,12,29H,4-6,11H2,1-3H3.
What are the key properties of methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate?
methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate has a molecular weight of 443.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]pentanoate is sourced from PubChem (CID 10160614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).