(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C24H22ClFN4O2 — CID 59353267

IUPAC(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCC2)c1
InChIInChI=1S/C24H22ClFN4O2/c25-20-14-18(8-9-21(20)26)28-24-27-15-19(23(29-24)30-11-2-1-3-12-30)17-6-4-5-16(13-17)7-10-22(31)32/h4-10,13-15H,1-3,11-12H2,(H,31,32)(H,27,28,29)/b10-7+
InChIKeyXOSDGPNRXWJCCR-JXMROGBWSA-N
MW452.92 g/mol
LogP5.77
Rot. Bonds6

About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353267) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353267
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCC2)c1
InChIInChI=1S/C24H22ClFN4O2/c25-20-14-18(8-9-21(20)26)28-24-27-15-19(23(29-24)30-11-2-1-3-12-30)17-6-4-5-16(13-17)7-10-22(31)32/h4-10,13-15H,1-3,11-12H2,(H,31,32)(H,27,28,29)/b10-7+
InChIKeyXOSDGPNRXWJCCR-JXMROGBWSA-N
XLogP5.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353267) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCCCC2)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is XOSDGPNRXWJCCR-JXMROGBWSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c25-20-14-18(8-9-21(20)26)28-24-27-15-19(23(29-24)30-11-2-1-3-12-30)17-6-4-5-16(13-17)7-10-22(31)32/h4-10,13-15H,1-3,11-12H2,(H,31,32)(H,27,28,29)/b10-7+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 452.92 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-piperidin-1-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).