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

C34H35F6N5O — CID 134135024

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[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-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 134135024) has the molecular formula C34H35F6N5O and a molecular weight of 643.68 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[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-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 134135024
• Molecular Formula: C34H35F6N5O
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.27
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-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)CCCC1
• InChI: InChI=1S/C34H35F6N5O/c1-21(2)23-9-10-31(46-4)30(13-23)29-8-6-5-7-24(29)20-45(32-41-15-25(16-42-32)26-17-43-44(3)19-26)18-22-11-27(33(35,36)37)14-28(12-22)34(38,39)40/h9-17,19,21H,5-8,18,20H2,1-4H3
• InChIKey: GNNPONVTFGNYHS-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	9.08
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)cyclohexen-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)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 134135024) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[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-[[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-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-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)CCCC1.

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

The InChIKey is GNNPONVTFGNYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N5O/c1-21(2)23-9-10-31(46-4)30(13-23)29-8-6-5-7-24(29)20-45(32-41-15-25(16-42-32)26-17-43-44(3)19-26)18-22-11-27(33(35,36)37)14-28(12-22)34(38,39)40/h9-17,19,21H,5-8,18,20H2,1-4H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[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-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 643.68 g/mol, XLogP of 9.08, 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)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 134135024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).