1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one

C23H21ClF2N4O2 — CID 166540084

About 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166540084) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166540084
• Molecular Formula: C23H21ClF2N4O2
• Molecular Weight: 458.90 g/mol
• Exact Mass: 458.13
• IUPAC Name: 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(OC(F)F)c(Cl)c4)c3c2)C1
• InChI: InChI=1S/C23H21ClF2N4O2/c1-2-21(31)30-9-3-4-15(12-30)14-5-7-19-17(10-14)22(28-13-27-19)29-16-6-8-20(18(24)11-16)32-23(25)26/h2,5-8,10-11,13,15,23H,1,3-4,9,12H2,(H,27,28,29)
• InChIKey: BGCHWGJBZIBSEC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 166540084) is 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2ccc3ncnc(Nc4ccc(OC(F)F)c(Cl)c4)c3c2)C1.

What is the InChIKey of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is BGCHWGJBZIBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-2-21(31)30-9-3-4-15(12-30)14-5-7-19-17(10-14)22(28-13-27-19)29-16-6-8-20(18(24)11-16)32-23(25)26/h2,5-8,10-11,13,15,23H,1,3-4,9,12H2,(H,27,28,29).

What are the key properties of 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 458.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-chloro-4-(difluoromethoxy)anilino]quinazolin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).