1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

C24H29F3N4O — CID 58562511

About 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one

1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (PubChem CID 58562511) has the molecular formula C24H29F3N4O and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
• PubChem CID: 58562511
• Molecular Formula: C24H29F3N4O
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
• SMILES: C=C(C)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C24H29F3N4O/c1-15(2)17-3-6-19(7-4-17)31-12-16(13-31)9-20(32)11-28-23-21-10-18(24(25,26)27)5-8-22(21)29-14-30-23/h5,8,10,14,16-17,19H,1,3-4,6-7,9,11-13H2,2H3,(H,28,29,30)
• InChIKey: NZKOCKDELAWDMR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The IUPAC name of 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one (CID 58562511) is 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one.

What is the SMILES notation for 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The canonical SMILES for 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is C=C(C)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

The InChIKey is NZKOCKDELAWDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O/c1-15(2)17-3-6-19(7-4-17)31-12-16(13-31)9-20(32)11-28-23-21-10-18(24(25,26)27)5-8-22(21)29-14-30-23/h5,8,10,14,16-17,19H,1,3-4,6-7,9,11-13H2,2H3,(H,28,29,30).

What are the key properties of 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one?

1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one has a molecular weight of 446.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-prop-1-en-2-ylcyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one is sourced from PubChem (CID 58562511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).