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

C20H24F6N2O5 — CID 175338062

IUPAC5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid
SMILESCC(CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H24F6N2O5/c1-13(16(29)30)3-2-8-28(17(31)27-9-11-33-12-10-27)15-6-4-14(5-7-15)18(32,19(21,22)23)20(24,25)26/h4-7,13,32H,2-3,8-12H2,1H3,(H,29,30)
InChIKeyAOLVSVSEKHNWFX-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.76
Rot. Bonds7

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

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid (PubChem CID 175338062) has the molecular formula C20H24F6N2O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid
PubChem CID175338062
Molecular FormulaC20H24F6N2O5
Molecular Weight486.41 g/mol
Exact Mass486.16
IUPAC Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid
SMILESCC(CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H24F6N2O5/c1-13(16(29)30)3-2-8-28(17(31)27-9-11-33-12-10-27)15-6-4-14(5-7-15)18(32,19(21,22)23)20(24,25)26/h4-7,13,32H,2-3,8-12H2,1H3,(H,29,30)
InChIKeyAOLVSVSEKHNWFX-UHFFFAOYSA-N
XLogP3.76
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid?
The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid (CID 175338062) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid?
The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid is CC(CCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid?
The InChIKey is AOLVSVSEKHNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O5/c1-13(16(29)30)3-2-8-28(17(31)27-9-11-33-12-10-27)15-6-4-14(5-7-15)18(32,19(21,22)23)20(24,25)26/h4-7,13,32H,2-3,8-12H2,1H3,(H,29,30).
What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid?
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid has a molecular weight of 486.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]-2-methylpentanoic acid is sourced from PubChem (CID 175338062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).