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

C36H43F6N5O — CID 134139452

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-piperazin-1-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-piperazin-1-ylpyrimidin-2-amine (PubChem CID 134139452) has the molecular formula C36H43F6N5O and a molecular weight of 675.76 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-piperazin-1-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-piperazin-1-ylpyrimidin-2-amine
• PubChem CID: 134139452
• Molecular Formula: C36H43F6N5O
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.34
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-piperazin-1-ylpyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCNCC3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C36H43F6N5O/c1-23(2)25-6-7-32(48-5)31(16-25)30-8-9-34(3,4)18-26(30)22-47(33-44-19-29(20-45-33)46-12-10-43-11-13-46)21-24-14-27(35(37,38)39)17-28(15-24)36(40,41)42/h6-7,14-17,19-20,23,43H,8-13,18,21-22H2,1-5H3
• InChIKey: VTBWGFOXNRIKQI-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
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-piperazin-1-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-piperazin-1-ylpyrimidin-2-amine (CID 134139452) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-piperazin-1-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-piperazin-1-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-piperazin-1-ylpyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCNCC3)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-piperazin-1-ylpyrimidin-2-amine?

The InChIKey is VTBWGFOXNRIKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F6N5O/c1-23(2)25-6-7-32(48-5)31(16-25)30-8-9-34(3,4)18-26(30)22-47(33-44-19-29(20-45-33)46-12-10-43-11-13-46)21-24-14-27(35(37,38)39)17-28(15-24)36(40,41)42/h6-7,14-17,19-20,23,43H,8-13,18,21-22H2,1-5H3.

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-piperazin-1-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-piperazin-1-ylpyrimidin-2-amine has a molecular weight of 675.76 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 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-piperazin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 134139452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).