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

C36H37F6N3OS — CID 134150344

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-thiophen-2-ylpyrimidin-2-amine (PubChem CID 134150344) has the molecular formula C36H37F6N3OS and a molecular weight of 673.77 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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-amine
• PubChem CID: 134150344
• Molecular Formula: C36H37F6N3OS
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.26
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-thiophen-2-ylpyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cccs3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C36H37F6N3OS/c1-22(2)24-8-9-31(46-5)30(15-24)29-10-11-34(3,4)17-25(29)21-45(33-43-18-26(19-44-33)32-7-6-12-47-32)20-23-13-27(35(37,38)39)16-28(14-23)36(40,41)42/h6-9,12-16,18-19,22H,10-11,17,20-21H2,1-5H3
• InChIKey: OLEGLINUJBOQIY-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-amine (CID 134150344) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-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-thiophen-2-ylpyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cccs3)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-thiophen-2-ylpyrimidin-2-amine?

The InChIKey is OLEGLINUJBOQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3OS/c1-22(2)24-8-9-31(46-5)30(15-24)29-10-11-34(3,4)17-25(29)21-45(33-43-18-26(19-44-33)32-7-6-12-47-32)20-23-13-27(35(37,38)39)16-28(14-23)36(40,41)42/h6-9,12-16,18-19,22H,10-11,17,20-21H2,1-5H3.

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-thiophen-2-ylpyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-thiophen-2-ylpyrimidin-2-amine has a molecular weight of 673.77 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-thiophen-2-ylpyrimidin-2-amine is sourced from PubChem (CID 134150344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).