2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

C25H28F9N5O3 — CID 87996432

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87996432) has the molecular formula C25H28F9N5O3 and a molecular weight of 617.51 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87996432
• Molecular Formula: C25H28F9N5O3
• Molecular Weight: 617.51 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NC2CCC(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27F6N5O.C2HF3O2/c1-13-12-30-21(33-20(13)34(2)3)32-18-6-4-17(5-7-18)31-19(35)10-14-8-15(22(24,25)26)11-16(9-14)23(27,28)29;3-2(4,5)1(6)7/h8-9,11-12,17-18H,4-7,10H2,1-3H3,(H,31,35)(H,30,32,33);(H,6,7)
• InChIKey: XUUMXMLCIIJGNO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid (CID 87996432) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is Cc1cnc(NC2CCC(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1N(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is XUUMXMLCIIJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N5O.C2HF3O2/c1-13-12-30-21(33-20(13)34(2)3)32-18-6-4-17(5-7-18)31-19(35)10-14-8-15(22(24,25)26)11-16(9-14)23(27,28)29;3-2(4,5)1(6)7/h8-9,11-12,17-18H,4-7,10H2,1-3H3,(H,31,35)(H,30,32,33);(H,6,7).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87996432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).