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

C18H16F4N2O3 — CID 72736347

IUPAC2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1
InChIInChI=1S/C18H16F4N2O3/c19-13-5-11(7-23-8-13)10-27-14-3-4-24(9-14)16-2-1-12(18(20,21)22)6-15(16)17(25)26/h1-2,5-8,14H,3-4,9-10H2,(H,25,26)/t14-/m0/s1
InChIKeyJZCMITUYTDQFCX-AWEZNQCLSA-N
MW384.33 g/mol
LogP3.73
Rot. Bonds5

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

2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736347) has the molecular formula C18H16F4N2O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736347
Molecular FormulaC18H16F4N2O3
Molecular Weight384.33 g/mol
Exact Mass384.11
IUPAC Name2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1
InChIInChI=1S/C18H16F4N2O3/c19-13-5-11(7-23-8-13)10-27-14-3-4-24(9-14)16-2-1-12(18(20,21)22)6-15(16)17(25)26/h1-2,5-8,14H,3-4,9-10H2,(H,25,26)/t14-/m0/s1
InChIKeyJZCMITUYTDQFCX-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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Related Compounds

(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 72736173
2-morpholino-5-(1H-pyrrol-1-yl)benzoic acid
CID 2814298
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
CID 72736167
2-[(3S)-3-[(5-Fluoro-2-pyridinyl)methoxy]-1-pyrrolidinyl]-5-(trifluoromethyl)benzoic acid
CID 72736345
2-[(3S)-3-[(3-fluoro-2-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72736346
methyl 2-morpholino-5-(1H-pyrrol-1-yl)benzoate
CID 2741318
4-[3-Ethoxycarbonyl-4-(trifluoromethyl)pyrrol-1-yl]benzoic acid
CID 59477843
methyl 5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylate
CID 168273367
2-(3-(Pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 101043165
5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylic acid
CID 168291890
(S)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxylic acid
CID 156815457
1-[2-Methoxycarbonyl-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 60149949

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736347) is 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2cncc(F)c2)C1.
What is the InChIKey of 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is JZCMITUYTDQFCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16F4N2O3/c19-13-5-11(7-23-8-13)10-27-14-3-4-24(9-14)16-2-1-12(18(20,21)22)6-15(16)17(25)26/h1-2,5-8,14H,3-4,9-10H2,(H,25,26)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-[(5-fluoro-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-[(5-fluoro-3-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-3-pyridinyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).