N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C23H32F3N5O2 — CID 69285747

About N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 69285747) has the molecular formula C23H32F3N5O2 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
• PubChem CID: 69285747
• Molecular Formula: C23H32F3N5O2
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.25
• IUPAC Name: N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
• SMILES: COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNc1ncnc2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C23H32F3N5O2/c1-14(2)31(3)17-6-8-19(15(9-17)12-33-4)30-21(32)11-27-22-18-10-16(23(24,25)26)5-7-20(18)28-13-29-22/h5,7,10,13-15,17,19H,6,8-9,11-12H2,1-4H3,(H,30,32)(H,27,28,29)/t15-,17+,19-/m0/s1
• InChIKey: SRLSEYJPXKFBJX-WDYCEAGBSA-N
• XLogP: 3.70
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The IUPAC name of N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 69285747) is N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

What is the SMILES notation for N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The canonical SMILES for N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNc1ncnc2ccc(C(F)(F)F)cc12.

What is the InChIKey of N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

The InChIKey is SRLSEYJPXKFBJX-WDYCEAGBSA-N. The full InChI is InChI=1S/C23H32F3N5O2/c1-14(2)31(3)17-6-8-19(15(9-17)12-33-4)30-21(32)11-27-22-18-10-16(23(24,25)26)5-7-20(18)28-13-29-22/h5,7,10,13-15,17,19H,6,8-9,11-12H2,1-4H3,(H,30,32)(H,27,28,29)/t15-,17+,19-/m0/s1.

What are the key properties of N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?

N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 467.54 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 69285747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).