methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate

C58H64F6N6O6 — CID 159228943

About methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate

methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate (PubChem CID 159228943) has the molecular formula C58H64F6N6O6 and a molecular weight of 1055.17 g/mol. Its IUPAC name is methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate
• PubChem CID: 159228943
• Molecular Formula: C58H64F6N6O6
• Molecular Weight: 1055.17 g/mol
• Exact Mass: 1054.48
• IUPAC Name: methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate
• SMILES: CCc1cnc(N(CCCC2CCc3c(CC(=O)OC)cccc3O2)Cc2ccc(C(F)(F)F)cc2)nc1.CCc1cnc(N(CCCC2CCc3ccc(CC(=O)OC)cc3O2)Cc2ccc(C(F)(F)F)cc2)nc1
• InChI: InChI=1S/2C29H32F3N3O3/c1-3-20-17-33-28(34-18-20)35(19-21-9-11-23(12-10-21)29(30,31)32)15-5-7-24-13-14-25-22(16-27(36)37-2)6-4-8-26(25)38-24;1-3-20-17-33-28(34-18-20)35(19-21-7-11-24(12-8-21)29(30,31)32)14-4-5-25-13-10-23-9-6-22(15-26(23)38-25)16-27(36)37-2/h4,6,8-12,17-18,24H,3,5,7,13-16,19H2,1-2H3;6-9,11-12,15,17-18,25H,3-5,10,13-14,16,19H2,1-2H3
• InChIKey: KSQMGLXWKBUBGU-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 129.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.17
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate?

The IUPAC name of methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate (CID 159228943) is methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate is CCc1cnc(N(CCCC2CCc3c(CC(=O)OC)cccc3O2)Cc2ccc(C(F)(F)F)cc2)nc1.CCc1cnc(N(CCCC2CCc3ccc(CC(=O)OC)cc3O2)Cc2ccc(C(F)(F)F)cc2)nc1.

What is the InChIKey of methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate?

The InChIKey is KSQMGLXWKBUBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32F3N3O3/c1-3-20-17-33-28(34-18-20)35(19-21-9-11-23(12-10-21)29(30,31)32)15-5-7-24-13-14-25-22(16-27(36)37-2)6-4-8-26(25)38-24;1-3-20-17-33-28(34-18-20)35(19-21-7-11-24(12-8-21)29(30,31)32)14-4-5-25-13-10-23-9-6-22(15-26(23)38-25)16-27(36)37-2/h4,6,8-12,17-18,24H,3,5,7,13-16,19H2,1-2H3;6-9,11-12,15,17-18,25H,3-5,10,13-14,16,19H2,1-2H3.

What are the key properties of methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate?

methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate has a molecular weight of 1055.17 g/mol, XLogP of 11.91, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-5-yl]acetate;methyl 2-[2-[3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]propyl]-3,4-dihydro-2H-chromen-7-yl]acetate is sourced from PubChem (CID 159228943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).