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

C38H43F6N5O — CID 134148219

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-tert-butyl-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-tert-butyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 134148219) has the molecular formula C38H43F6N5O and a molecular weight of 699.78 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-tert-butyl-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-tert-butyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 134148219
• Molecular Formula: C38H43F6N5O
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.34
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-tert-butyl-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)CC(C(C)(C)C)CC1
• InChI: InChI=1S/C38H43F6N5O/c1-23(2)25-8-11-34(50-7)33(15-25)32-10-9-29(36(3,4)5)14-26(32)22-49(35-45-17-27(18-46-35)28-19-47-48(6)21-28)20-24-12-30(37(39,40)41)16-31(13-24)38(42,43)44/h8,11-13,15-19,21,23,29H,9-10,14,20,22H2,1-7H3
• InChIKey: UKZJLACQTZHZTN-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	10.35
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-tert-butyl-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-tert-butyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 134148219) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-tert-butyl-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-tert-butyl-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-tert-butyl-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)CC(C(C)(C)C)CC1.

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

The InChIKey is UKZJLACQTZHZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F6N5O/c1-23(2)25-8-11-34(50-7)33(15-25)32-10-9-29(36(3,4)5)14-26(32)22-49(35-45-17-27(18-46-35)28-19-47-48(6)21-28)20-24-12-30(37(39,40)41)16-31(13-24)38(42,43)44/h8,11-13,15-19,21,23,29H,9-10,14,20,22H2,1-7H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-tert-butyl-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-tert-butyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 699.78 g/mol, XLogP of 10.35, 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-[[5-tert-butyl-2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 134148219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).