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

C19H22F6N2O4 — CID 87457421

IUPAC5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
SMILESO=C(O)CCCCN(C(=O)N1CCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O4/c20-18(21,22)17(31,19(23,24)25)13-6-8-14(9-7-13)27(12-2-1-5-15(28)29)16(30)26-10-3-4-11-26/h6-9,31H,1-5,10-12H2,(H,28,29)
InChIKeyKBPLMXRAVOKXQT-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.28
Rot. Bonds7

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

5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid (PubChem CID 87457421) has the molecular formula C19H22F6N2O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
PubChem CID87457421
Molecular FormulaC19H22F6N2O4
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
SMILESO=C(O)CCCCN(C(=O)N1CCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6N2O4/c20-18(21,22)17(31,19(23,24)25)13-6-8-14(9-7-13)27(12-2-1-5-15(28)29)16(30)26-10-3-4-11-26/h6-9,31H,1-5,10-12H2,(H,28,29)
InChIKeyKBPLMXRAVOKXQT-UHFFFAOYSA-N
XLogP4.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid (CID 87457421) is 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid.
What is the SMILES notation for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid is O=C(O)CCCCN(C(=O)N1CCCC1)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-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The InChIKey is KBPLMXRAVOKXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N2O4/c20-18(21,22)17(31,19(23,24)25)13-6-8-14(9-7-13)27(12-2-1-5-15(28)29)16(30)26-10-3-4-11-26/h6-9,31H,1-5,10-12H2,(H,28,29).
What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
5-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyrrolidine-1-carbonyl)anilino]pentanoic acid has a molecular weight of 456.38 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-(pyrrolidine-1-carbonyl)anilino]pentanoic acid is sourced from PubChem (CID 87457421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).