5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid

C23H19F3N2O3 — CID 156815457

IUPAC5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)17-7-9-21(27-13-17)31-18-10-11-28(14-18)20-8-6-16(12-19(20)22(29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,29,30)/t18-/m0/s1
InChIKeyHLLQQOKEHBYBLS-SFHVURJKSA-N
MW428.41 g/mol
LogP5.12
Rot. Bonds5

About 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid

5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 156815457) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
PubChem CID156815457
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)17-7-9-21(27-13-17)31-18-10-11-28(14-18)20-8-6-16(12-19(20)22(29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,29,30)/t18-/m0/s1
InChIKeyHLLQQOKEHBYBLS-SFHVURJKSA-N
XLogP5.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (CID 156815457) is 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is HLLQQOKEHBYBLS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)17-7-9-21(27-13-17)31-18-10-11-28(14-18)20-8-6-16(12-19(20)22(29)30)15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14H2,(H,29,30)/t18-/m0/s1.
What are the key properties of 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 156815457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).