N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide

C25H33F3N6O2 — CID 91241708

About N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide

N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (PubChem CID 91241708) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
• PubChem CID: 91241708
• Molecular Formula: C25H33F3N6O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CC(N(C)C(C)C)CCC1N1CC(Nc2ncnc3ccc(C(F)(F)F)cc23)CC1=O
• InChI: InChI=1S/C25H33F3N6O2/c1-14(2)33(4)18-6-8-22(21(11-18)31-15(3)35)34-12-17(10-23(34)36)32-24-19-9-16(25(26,27)28)5-7-20(19)29-13-30-24/h5,7,9,13-14,17-18,21-22H,6,8,10-12H2,1-4H3,(H,31,35)(H,29,30,32)
• InChIKey: CCNDOGXWMMOJNJ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The IUPAC name of N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide (CID 91241708) is N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide.

What is the SMILES notation for N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The canonical SMILES for N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is CC(=O)NC1CC(N(C)C(C)C)CCC1N1CC(Nc2ncnc3ccc(C(F)(F)F)cc23)CC1=O.

What is the InChIKey of N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

The InChIKey is CCNDOGXWMMOJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-14(2)33(4)18-6-8-22(21(11-18)31-15(3)35)34-12-17(10-23(34)36)32-24-19-9-16(25(26,27)28)5-7-20(19)29-13-30-24/h5,7,9,13-14,17-18,21-22H,6,8,10-12H2,1-4H3,(H,31,35)(H,29,30,32).

What are the key properties of N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide?

N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide has a molecular weight of 506.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[methyl(propan-2-yl)amino]-2-[2-oxo-4-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 91241708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).