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

C35H37F6N5O — CID 134143756

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylcyclohexen-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-methylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 134143756) has the molecular formula C35H37F6N5O and a molecular weight of 657.70 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylcyclohexen-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-methylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 134143756
• Molecular Formula: C35H37F6N5O
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylcyclohexen-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)CC1
• InChI: InChI=1S/C35H37F6N5O/c1-21(2)24-7-9-32(47-5)31(13-24)30-8-6-22(3)10-25(30)20-46(33-42-15-26(16-43-33)27-17-44-45(4)19-27)18-23-11-28(34(36,37)38)14-29(12-23)35(39,40)41/h7,9,11-17,19,21-22H,6,8,10,18,20H2,1-5H3
• InChIKey: PHEQTYUGUOWZGO-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	9.33
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-methylcyclohexen-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-methylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 134143756) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylcyclohexen-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-methylcyclohexen-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-methylcyclohexen-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)CC1.

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

The InChIKey is PHEQTYUGUOWZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F6N5O/c1-21(2)24-7-9-32(47-5)31(13-24)30-8-6-22(3)10-25(30)20-46(33-42-15-26(16-43-33)27-17-44-45(4)19-27)18-23-11-28(34(36,37)38)14-29(12-23)35(39,40)41/h7,9,11-17,19,21-22H,6,8,10,18,20H2,1-5H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylcyclohexen-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-methylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 657.70 g/mol, XLogP of 9.33, 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-methylcyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 134143756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).