N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C36H39F6N5O — CID 134157480

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 134157480) has the molecular formula C36H39F6N5O and a molecular weight of 671.73 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 134157480
• Molecular Formula: C36H39F6N5O
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.31
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccnn3C)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C36H39F6N5O/c1-22(2)24-7-8-32(48-6)30(15-24)29-9-11-34(3,4)17-25(29)21-47(33-43-18-26(19-44-33)31-10-12-45-46(31)5)20-23-13-27(35(37,38)39)16-28(14-23)36(40,41)42/h7-8,10,12-16,18-19,22H,9,11,17,20-21H2,1-6H3
• InChIKey: JZALSYDMLIKMHA-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.73
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 134157480) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccnn3C)cn2)CC(C)(C)CC1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

The InChIKey is JZALSYDMLIKMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F6N5O/c1-22(2)24-7-8-32(48-6)30(15-24)29-9-11-34(3,4)17-25(29)21-47(33-43-18-26(19-44-33)31-10-12-45-46(31)5)20-23-13-27(35(37,38)39)16-28(14-23)36(40,41)42/h7-8,10,12-16,18-19,22H,9,11,17,20-21H2,1-6H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 671.73 g/mol, XLogP of 9.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 134157480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).