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

C18H16F4N2O3 — CID 72736345

IUPAC2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1
InChIInChI=1S/C18H16F4N2O3/c19-12-2-3-13(23-8-12)10-27-14-5-6-24(9-14)16-4-1-11(18(20,21)22)7-15(16)17(25)26/h1-4,7-8,14H,5-6,9-10H2,(H,25,26)/t14-/m0/s1
InChIKeyJQJOSZDFOQAZBZ-AWEZNQCLSA-N
MW384.33 g/mol
LogP3.73
Rot. Bonds5

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

2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736345) has the molecular formula C18H16F4N2O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736345
Molecular FormulaC18H16F4N2O3
Molecular Weight384.33 g/mol
Exact Mass384.11
IUPAC Name2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1
InChIInChI=1S/C18H16F4N2O3/c19-12-2-3-13(23-8-12)10-27-14-5-6-24(9-14)16-4-1-11(18(20,21)22)7-15(16)17(25)26/h1-4,7-8,14H,5-6,9-10H2,(H,25,26)/t14-/m0/s1
InChIKeyJQJOSZDFOQAZBZ-AWEZNQCLSA-N
XLogP3.73
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736345) is 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cn2)C1.
What is the InChIKey of 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is JQJOSZDFOQAZBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F4N2O3/c19-12-2-3-13(23-8-12)10-27-14-5-6-24(9-14)16-4-1-11(18(20,21)22)7-15(16)17(25)26/h1-4,7-8,14H,5-6,9-10H2,(H,25,26)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 384.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(5-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).