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

C36H39F6N5O — CID 134151757

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 134151757) 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-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 134151757
• Molecular Formula: C36H39F6N5O
• Molecular Weight: 671.73 g/mol
• Exact Mass: 671.31
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CCC1CCC(c2cc(C(C)C)ccc2OC)=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1
• InChI: InChI=1S/C36H39F6N5O/c1-6-23-7-9-31(32-14-25(22(2)3)8-10-33(32)48-5)26(11-23)21-47(34-43-16-27(17-44-34)28-18-45-46(4)20-28)19-24-12-29(35(37,38)39)15-30(13-24)36(40,41)42/h8,10,12-18,20,22-23H,6-7,9,11,19,21H2,1-5H3
• InChIKey: DAMPJTQFWCMSBL-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 134151757) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-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-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is CCC1CCC(c2cc(C(C)C)ccc2OC)=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is DAMPJTQFWCMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F6N5O/c1-6-23-7-9-31(32-14-25(22(2)3)8-10-33(32)48-5)26(11-23)21-47(34-43-16-27(17-44-34)28-18-45-46(4)20-28)19-24-12-29(35(37,38)39)15-30(13-24)36(40,41)42/h8,10,12-18,20,22-23H,6-7,9,11,19,21H2,1-5H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 671.73 g/mol, XLogP of 9.72, 10 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-[[5-ethyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 134151757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).