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

C39H47F6N5O2 — CID 134131922

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

N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide (PubChem CID 134131922) has the molecular formula C39H47F6N5O2 and a molecular weight of 731.83 g/mol. Its IUPAC name is N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide
• PubChem CID: 134131922
• Molecular Formula: C39H47F6N5O2
• Molecular Weight: 731.83 g/mol
• Exact Mass: 731.36
• IUPAC Name: N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide
• SMILES: COc1ccc(C(C)C)cc1C1=C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCC(NC(C)=O)CC3)cn2)CC(C)(C)CC1
• InChI: InChI=1S/C39H47F6N5O2/c1-24(2)27-7-8-35(52-6)34(17-27)33-9-12-37(4,5)19-28(33)23-50(22-26-15-29(38(40,41)42)18-30(16-26)39(43,44)45)36-46-20-32(21-47-36)49-13-10-31(11-14-49)48-25(3)51/h7-8,15-18,20-21,24,31H,9-14,19,22-23H2,1-6H3,(H,48,51)
• InChIKey: BPMJFTLEIPLOAV-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide (CID 134131922) is N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide.

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

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

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

The InChIKey is BPMJFTLEIPLOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F6N5O2/c1-24(2)27-7-8-35(52-6)34(17-27)33-9-12-37(4,5)19-28(33)23-50(22-26-15-29(38(40,41)42)18-30(16-26)39(43,44)45)36-46-20-32(21-47-36)49-13-10-31(11-14-49)48-25(3)51/h7-8,15-18,20-21,24,31H,9-14,19,22-23H2,1-6H3,(H,48,51).

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

N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide has a molecular weight of 731.83 g/mol, XLogP of 9.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 134131922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).