(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid

C19H16BrF3N2O3 — CID 170313315

IUPAC(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H16BrF3N2O3/c20-14-3-4-16(12(9-14)1-6-18(26)27)25-8-7-15(11-25)28-17-5-2-13(10-24-17)19(21,22)23/h1-6,9-10,15H,7-8,11H2,(H,26,27)/b6-1+
InChIKeyKWTJQLLKQVISGB-LZCJLJQNSA-N
MW457.25 g/mol
LogP4.62
Rot. Bonds5

About (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 170313315) has the molecular formula C19H16BrF3N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID170313315
Molecular FormulaC19H16BrF3N2O3
Molecular Weight457.25 g/mol
Exact Mass456.03
IUPAC Name(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H16BrF3N2O3/c20-14-3-4-16(12(9-14)1-6-18(26)27)25-8-7-15(11-25)28-17-5-2-13(10-24-17)19(21,22)23/h1-6,9-10,15H,7-8,11H2,(H,26,27)/b6-1+
InChIKeyKWTJQLLKQVISGB-LZCJLJQNSA-N
XLogP4.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid (CID 170313315) is (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)ccc1N1CCC(Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is KWTJQLLKQVISGB-LZCJLJQNSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3/c20-14-3-4-16(12(9-14)1-6-18(26)27)25-8-7-15(11-25)28-17-5-2-13(10-24-17)19(21,22)23/h1-6,9-10,15H,7-8,11H2,(H,26,27)/b6-1+.
What are the key properties of (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 457.25 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170313315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).