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

C20H24F6N2O5 — CID 10206413

IUPACmethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate
SMILESCOC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H24F6N2O5/c1-32-16(29)4-2-3-9-28(17(30)27-10-12-33-13-11-27)15-7-5-14(6-8-15)18(31,19(21,22)23)20(24,25)26/h5-8,31H,2-4,9-13H2,1H3
InChIKeyDKTUEVOKTCNLNR-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.60
Rot. Bonds7

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

methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate (PubChem CID 10206413) has the molecular formula C20H24F6N2O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate
PubChem CID10206413
Molecular FormulaC20H24F6N2O5
Molecular Weight486.41 g/mol
Exact Mass486.16
IUPAC Namemethyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate
SMILESCOC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C20H24F6N2O5/c1-32-16(29)4-2-3-9-28(17(30)27-10-12-33-13-11-27)15-7-5-14(6-8-15)18(31,19(21,22)23)20(24,25)26/h5-8,31H,2-4,9-13H2,1H3
InChIKeyDKTUEVOKTCNLNR-UHFFFAOYSA-N
XLogP3.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.60
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 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate?
The IUPAC name of methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate (CID 10206413) is methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate.
What is the SMILES notation for methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate?
The canonical SMILES for methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate is COC(=O)CCCCN(C(=O)N1CCOCC1)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-(morpholine-4-carbonyl)anilino]pentanoate?
The InChIKey is DKTUEVOKTCNLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O5/c1-32-16(29)4-2-3-9-28(17(30)27-10-12-33-13-11-27)15-7-5-14(6-8-15)18(31,19(21,22)23)20(24,25)26/h5-8,31H,2-4,9-13H2,1H3.
What are the key properties of methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate?
methyl 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoate has a molecular weight of 486.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(morpholine-4-carbonyl)anilino]pentanoate is sourced from PubChem (CID 10206413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).