N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine

C36H39F6N5O — CID 134142130

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 134142130) 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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 134142130
• 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-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C36H39F6N5O/c1-22(2)24-7-8-32(48-6)31(13-24)30-9-10-34(3,4)15-25(30)21-47(33-43-16-26(17-44-33)27-18-45-46(5)20-27)19-23-11-28(35(37,38)39)14-29(12-23)36(40,41)42/h7-8,11-14,16-18,20,22H,9-10,15,19,21H2,1-6H3
• InChIKey: UJEIOIFAOYONCD-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 134142130) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)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-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

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

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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 134142130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).