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

C37H45F6N5O — CID 134138667

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

5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (PubChem CID 134138667) has the molecular formula C37H45F6N5O and a molecular weight of 689.79 g/mol. Its IUPAC name is 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• PubChem CID: 134138667
• Molecular Formula: C37H45F6N5O
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.35
• IUPAC Name: 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(N)CC3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C37H45F6N5O/c1-23(2)25-6-7-33(49-5)32(16-25)31-8-11-35(3,4)18-26(31)22-48(34-45-19-30(20-46-34)47-12-9-29(44)10-13-47)21-24-14-27(36(38,39)40)17-28(15-24)37(41,42)43/h6-7,14-17,19-20,23,29H,8-13,18,21-22,44H2,1-5H3
• InChIKey: SXSYRNDDERNWBB-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 67.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine?

The IUPAC name of 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine (CID 134138667) is 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine?

The canonical SMILES for 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(N)CC3)cn2)CC(C)(C)CC1.

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

The InChIKey is SXSYRNDDERNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F6N5O/c1-23(2)25-6-7-33(49-5)32(16-25)31-8-11-35(3,4)18-26(31)22-48(34-45-19-30(20-46-34)47-12-9-29(44)10-13-47)21-24-14-27(36(38,39)40)17-28(15-24)37(41,42)43/h6-7,14-17,19-20,23,29H,8-13,18,21-22,44H2,1-5H3.

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

5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 689.79 g/mol, XLogP of 9.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 134138667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).