2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

C19H17F4NO3 — CID 72736169

IUPAC2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO3/c20-14-4-1-12(2-5-14)11-27-15-7-8-24(10-15)17-6-3-13(19(21,22)23)9-16(17)18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26)/t15-/m0/s1
InChIKeyUTQCPCDRZXGQQU-HNNXBMFYSA-N
MW383.34 g/mol
LogP4.34
Rot. Bonds5

About 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (PubChem CID 72736169) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
PubChem CID72736169
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO3/c20-14-4-1-12(2-5-14)11-27-15-7-8-24(10-15)17-6-3-13(19(21,22)23)9-16(17)18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26)/t15-/m0/s1
InChIKeyUTQCPCDRZXGQQU-HNNXBMFYSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid (CID 72736169) is 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](OCc2ccc(F)cc2)C1.
What is the InChIKey of 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is UTQCPCDRZXGQQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17F4NO3/c20-14-4-1-12(2-5-14)11-27-15-7-8-24(10-15)17-6-3-13(19(21,22)23)9-16(17)18(25)26/h1-6,9,15H,7-8,10-11H2,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid?
2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 383.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 72736169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).