(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide

C23H19F3N4O3 — CID 135138368

IUPAC(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide
SMILESNC(=O)/C=C(\O)c1cnc(OC2CC(c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C2)cn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)20-6-5-15(10-29-20)13-1-3-14(4-2-13)16-7-17(8-16)33-22-12-28-18(11-30-22)19(31)9-21(27)32/h1-6,9-12,16-17,31H,7-8H2,(H2,27,32)/b19-9-
InChIKeyYIGMUFBDFKKZKN-OCKHKDLRSA-N
MW456.42 g/mol
LogP4.27
Rot. Bonds6

About (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide

(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide (PubChem CID 135138368) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide
PubChem CID135138368
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide
SMILESNC(=O)/C=C(\O)c1cnc(OC2CC(c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C2)cn1
InChIInChI=1S/C23H19F3N4O3/c24-23(25,26)20-6-5-15(10-29-20)13-1-3-14(4-2-13)16-7-17(8-16)33-22-12-28-18(11-30-22)19(31)9-21(27)32/h1-6,9-12,16-17,31H,7-8H2,(H2,27,32)/b19-9-
InChIKeyYIGMUFBDFKKZKN-OCKHKDLRSA-N
XLogP4.27
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide?
The IUPAC name of (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide (CID 135138368) is (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide is NC(=O)/C=C(\O)c1cnc(OC2CC(c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)C2)cn1.
What is the InChIKey of (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide?
The InChIKey is YIGMUFBDFKKZKN-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c24-23(25,26)20-6-5-15(10-29-20)13-1-3-14(4-2-13)16-7-17(8-16)33-22-12-28-18(11-30-22)19(31)9-21(27)32/h1-6,9-12,16-17,31H,7-8H2,(H2,27,32)/b19-9-.
What are the key properties of (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide?
(Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide has a molecular weight of 456.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-3-[5-[3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]cyclobutyl]oxypyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 135138368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).