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

C19H22F6N2O5 — CID 10299006

IUPAC5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid
SMILESO=C(O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O5/c20-18(21,22)17(31,19(23,24)25)13-4-6-14(7-5-13)27(8-2-1-3-15(28)29)16(30)26-9-11-32-12-10-26/h4-7,31H,1-3,8-12H2,(H,28,29)
InChIKeyNJHMKFSATBCLQS-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.51
Rot. Bonds7

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

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid (PubChem CID 10299006) has the molecular formula C19H22F6N2O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid
PubChem CID10299006
Molecular FormulaC19H22F6N2O5
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid
SMILESO=C(O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O5/c20-18(21,22)17(31,19(23,24)25)13-4-6-14(7-5-13)27(8-2-1-3-15(28)29)16(30)26-9-11-32-12-10-26/h4-7,31H,1-3,8-12H2,(H,28,29)
InChIKeyNJHMKFSATBCLQS-UHFFFAOYSA-N
XLogP3.51
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid?
The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid (CID 10299006) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic 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]pentanoic acid?
The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid is O=C(O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid?
The InChIKey is NJHMKFSATBCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O5/c20-18(21,22)17(31,19(23,24)25)13-4-6-14(7-5-13)27(8-2-1-3-15(28)29)16(30)26-9-11-32-12-10-26/h4-7,31H,1-3,8-12H2,(H,28,29).
What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid?
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(morpholine-4-carbonyl)anilino]pentanoic acid has a molecular weight of 472.38 g/mol, XLogP of 3.51, 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]pentanoic acid is sourced from PubChem (CID 10299006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).