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

C31H36F3N5O3 — CID 58562883

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

benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate (PubChem CID 58562883) has the molecular formula C31H36F3N5O3 and a molecular weight of 583.66 g/mol. Its IUPAC name is benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate
• PubChem CID: 58562883
• Molecular Formula: C31H36F3N5O3
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.28
• IUPAC Name: benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate
• SMILES: CCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C31H36F3N5O3/c1-2-39(30(41)42-19-21-6-4-3-5-7-21)25-11-9-24(10-12-25)38-17-22(18-38)14-26(40)16-35-29-27-15-23(31(32,33)34)8-13-28(27)36-20-37-29/h3-8,13,15,20,22,24-25H,2,9-12,14,16-19H2,1H3,(H,35,36,37)
• InChIKey: IYWJWRVQFCAQNS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate (CID 58562883) is benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate.

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

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

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

The InChIKey is IYWJWRVQFCAQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O3/c1-2-39(30(41)42-19-21-6-4-3-5-7-21)25-11-9-24(10-12-25)38-17-22(18-38)14-26(40)16-35-29-27-15-23(31(32,33)34)8-13-28(27)36-20-37-29/h3-8,13,15,20,22,24-25H,2,9-12,14,16-19H2,1H3,(H,35,36,37).

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

benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate has a molecular weight of 583.66 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-ethyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 58562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).