benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate

C32H38F3N5O3 — CID 58562560

About benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate

benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate (PubChem CID 58562560) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate
• PubChem CID: 58562560
• Molecular Formula: C32H38F3N5O3
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.29
• IUPAC Name: benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C32H38F3N5O3/c1-2-14-40(31(42)43-20-22-6-4-3-5-7-22)26-11-9-25(10-12-26)39-18-23(19-39)15-27(41)17-36-30-28-16-24(32(33,34)35)8-13-29(28)37-21-38-30/h3-8,13,16,21,23,25-26H,2,9-12,14-15,17-20H2,1H3,(H,36,37,38)
• InChIKey: UNIKYYXXIUFCRH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate?

The IUPAC name of benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate (CID 58562560) is benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate.

What is the SMILES notation for benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate?

The canonical SMILES for benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate is CCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate?

The InChIKey is UNIKYYXXIUFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O3/c1-2-14-40(31(42)43-20-22-6-4-3-5-7-22)26-11-9-25(10-12-26)39-18-23(19-39)15-27(41)17-36-30-28-16-24(32(33,34)35)8-13-29(28)37-21-38-30/h3-8,13,16,21,23,25-26H,2,9-12,14-15,17-20H2,1H3,(H,36,37,38).

What are the key properties of benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate?

benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate has a molecular weight of 597.68 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate is sourced from PubChem (CID 58562560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).