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

C30H34F3N5O3 — CID 58562520

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

benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate (PubChem CID 58562520) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate
• PubChem CID: 58562520
• Molecular Formula: C30H34F3N5O3
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.26
• IUPAC Name: benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate
• SMILES: CN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C30H34F3N5O3/c1-37(29(40)41-18-20-5-3-2-4-6-20)23-8-10-24(11-9-23)38-16-21(17-38)13-25(39)15-34-28-26-14-22(30(31,32)33)7-12-27(26)35-19-36-28/h2-7,12,14,19,21,23-24H,8-11,13,15-18H2,1H3,(H,34,35,36)
• InChIKey: PQGBRSOMBOMEDQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate (CID 58562520) is benzyl N-methyl-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-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate?

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

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

The InChIKey is PQGBRSOMBOMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-37(29(40)41-18-20-5-3-2-4-6-20)23-8-10-24(11-9-23)38-16-21(17-38)13-25(39)15-34-28-26-14-22(30(31,32)33)7-12-27(26)35-19-36-28/h2-7,12,14,19,21,23-24H,8-11,13,15-18H2,1H3,(H,34,35,36).

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

benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate has a molecular weight of 569.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-methyl-N-[4-[3-[2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propyl]azetidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 58562520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).