N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide

C25H33F3N6O2 — CID 54771298

About N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide

N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide (PubChem CID 54771298) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide
• PubChem CID: 54771298
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide
• SMILES: CC(C)C(=O)N(C)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C25H33F3N6O2/c1-15(2)24(36)33(3)18-5-7-19(8-6-18)34-12-17(13-34)32-22(35)11-29-23-20-10-16(25(26,27)28)4-9-21(20)30-14-31-23/h4,9-10,14-15,17-19H,5-8,11-13H2,1-3H3,(H,32,35)(H,29,30,31)
• InChIKey: YTMRPGATDQWWBC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide?

The IUPAC name of N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide (CID 54771298) is N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide.

What is the SMILES notation for N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide?

The canonical SMILES for N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide is CC(C)C(=O)N(C)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide?

The InChIKey is YTMRPGATDQWWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-15(2)24(36)33(3)18-5-7-19(8-6-18)34-12-17(13-34)32-22(35)11-29-23-20-10-16(25(26,27)28)4-9-21(20)30-14-31-23/h4,9-10,14-15,17-19H,5-8,11-13H2,1-3H3,(H,32,35)(H,29,30,31).

What are the key properties of N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide?

N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide has a molecular weight of 506.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide is sourced from PubChem (CID 54771298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).