N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide

C24H26F9N5O — CID 87995879

About N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 87995879) has the molecular formula C24H26F9N5O and a molecular weight of 571.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87995879
• Molecular Formula: C24H26F9N5O
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1cc(N(C)C)nc(NCC2CCC(N(C(=O)C(F)(F)F)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
• InChI: InChI=1S/C24H26F9N5O/c1-13-8-19(37(2)3)36-21(35-13)34-12-14-4-6-17(7-5-14)38(20(39)24(31,32)33)18-10-15(22(25,26)27)9-16(11-18)23(28,29)30/h8-11,14,17H,4-7,12H2,1-3H3,(H,34,35,36)
• InChIKey: KBDZGFJTGWWDCB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide (CID 87995879) is N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide is Cc1cc(N(C)C)nc(NCC2CCC(N(C(=O)C(F)(F)F)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?

The InChIKey is KBDZGFJTGWWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F9N5O/c1-13-8-19(37(2)3)36-21(35-13)34-12-14-4-6-17(7-5-14)38(20(39)24(31,32)33)18-10-15(22(25,26)27)9-16(11-18)23(28,29)30/h8-11,14,17H,4-7,12H2,1-3H3,(H,34,35,36).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide?

N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 571.49 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87995879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).