2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C18H17F3N2O3 — CID 72736173

IUPAC2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyNBGRERFNOKZQLO-AWEZNQCLSA-N
MW366.34 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736173) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736173
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
InChIKeyNBGRERFNOKZQLO-AWEZNQCLSA-N
XLogP3.59
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736173) is 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccccn2)C1.
What is the InChIKey of 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is NBGRERFNOKZQLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 366.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).