7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid

C22H30F3NO3 — CID 144521852

IUPAC7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO3/c23-22(24,25)18-10-7-9-17(16-18)8-4-5-11-19-13-14-20(27)26(19)15-6-2-1-3-12-21(28)29/h7,9-10,16,19H,1-6,8,11-15H2,(H,28,29)/t19-/m0/s1
InChIKeyOWFDOMAYJRGCQO-IBGZPJMESA-N
MW413.48 g/mol
LogP5.44
Rot. Bonds12

About 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid

7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid (PubChem CID 144521852) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
PubChem CID144521852
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO3/c23-22(24,25)18-10-7-9-17(16-18)8-4-5-11-19-13-14-20(27)26(19)15-6-2-1-3-12-21(28)29/h7,9-10,16,19H,1-6,8,11-15H2,(H,28,29)/t19-/m0/s1
InChIKeyOWFDOMAYJRGCQO-IBGZPJMESA-N
XLogP5.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid (CID 144521852) is 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid?
The InChIKey is OWFDOMAYJRGCQO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30F3NO3/c23-22(24,25)18-10-7-9-17(16-18)8-4-5-11-19-13-14-20(27)26(19)15-6-2-1-3-12-21(28)29/h7,9-10,16,19H,1-6,8,11-15H2,(H,28,29)/t19-/m0/s1.
What are the key properties of 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid?
7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid has a molecular weight of 413.48 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S)-2-oxo-5-[4-[3-(trifluoromethyl)phenyl]butyl]pyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 144521852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).