N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide

C25H31F3N4O3 — CID 138751095

About N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide

N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide (PubChem CID 138751095) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
• PubChem CID: 138751095
• Molecular Formula: C25H31F3N4O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
• SMILES: Cc1nc(CC(=O)NC2CCCCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C25H31F3N4O3/c1-15(17-7-6-8-18(13-17)25(26,27)28)29-23-22(24-34-11-12-35-24)20(30-16(2)31-23)14-21(33)32-19-9-4-3-5-10-19/h6-8,13,15,19,24H,3-5,9-12,14H2,1-2H3,(H,32,33)(H,29,30,31)/t15-/m1/s1
• InChIKey: YFJKEQZQALZIPA-OAHLLOKOSA-N
• XLogP: 5.01
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The IUPAC name of N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide (CID 138751095) is N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide is Cc1nc(CC(=O)NC2CCCCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

The InChIKey is YFJKEQZQALZIPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-15(17-7-6-8-18(13-17)25(26,27)28)29-23-22(24-34-11-12-35-24)20(30-16(2)31-23)14-21(33)32-19-9-4-3-5-10-19/h6-8,13,15,19,24H,3-5,9-12,14H2,1-2H3,(H,32,33)(H,29,30,31)/t15-/m1/s1.

What are the key properties of N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide?

N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide has a molecular weight of 492.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 138751095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).