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

C18H14F6N2O3 — CID 72736167

IUPAC5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H14F6N2O3/c19-17(20,21)10-1-3-14(13(7-10)16(27)28)26-6-5-12(9-26)29-15-4-2-11(8-25-15)18(22,23)24/h1-4,7-8,12H,5-6,9H2,(H,27,28)/t12-/m0/s1
InChIKeyLISONRCHUBYJHC-LBPRGKRZSA-N
MW420.31 g/mol
LogP4.48
Rot. Bonds4

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

5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (PubChem CID 72736167) has the molecular formula C18H14F6N2O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
PubChem CID72736167
Molecular FormulaC18H14F6N2O3
Molecular Weight420.31 g/mol
Exact Mass420.09
IUPAC Name5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H14F6N2O3/c19-17(20,21)10-1-3-14(13(7-10)16(27)28)26-6-5-12(9-26)29-15-4-2-11(8-25-15)18(22,23)24/h1-4,7-8,12H,5-6,9H2,(H,27,28)/t12-/m0/s1
InChIKeyLISONRCHUBYJHC-LBPRGKRZSA-N
XLogP4.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid (CID 72736167) is 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
The InChIKey is LISONRCHUBYJHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14F6N2O3/c19-17(20,21)10-1-3-14(13(7-10)16(27)28)26-6-5-12(9-26)29-15-4-2-11(8-25-15)18(22,23)24/h1-4,7-8,12H,5-6,9H2,(H,27,28)/t12-/m0/s1.
What are the key properties of 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid?
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid has a molecular weight of 420.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 72736167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).