(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C25H24ClF4N5O2 — CID 11504795

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 11504795) has the molecular formula C25H24ClF4N5O2 and a molecular weight of 537.95 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 11504795
• Molecular Formula: C25H24ClF4N5O2
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.16
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
• SMILES: O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)(F)F
• InChI: InChI=1S/C25H24ClF4N5O2/c26-18-11-16(6-7-19(18)27)33-24-17-12-21(34-23(36)5-4-10-35-8-2-1-3-9-35)22(37-14-25(28,29)30)13-20(17)31-15-32-24/h4-7,11-13,15H,1-3,8-10,14H2,(H,34,36)(H,31,32,33)/b5-4+
• InChIKey: QSDKHHKJCWNTCW-SNAWJCMRSA-N
• XLogP: 6.09
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 11504795) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)(F)F.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is QSDKHHKJCWNTCW-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24ClF4N5O2/c26-18-11-16(6-7-19(18)27)33-24-17-12-21(34-23(36)5-4-10-35-8-2-1-3-9-35)22(37-14-25(28,29)30)13-20(17)31-15-32-24/h4-7,11-13,15H,1-3,8-10,14H2,(H,34,36)(H,31,32,33)/b5-4+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 537.95 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 11504795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).