2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane

C79H97F16N5O9S2 — CID 165049835

About 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane

2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane (PubChem CID 165049835) has the molecular formula C79H97F16N5O9S2 and a molecular weight of 1628.77 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane.

Molecular Properties

• Compound Name: 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane
• PubChem CID: 165049835
• Molecular Formula: C79H97F16N5O9S2
• Molecular Weight: 1628.77 g/mol
• Exact Mass: 1627.65
• IUPAC Name: 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane
• SMILES: CC(C)CC(C(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.CCOC(=O)C[C@H](N)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.S.S
• InChI: InChI=1S/C40H46F8N2O4.C23H24F5NO2.C16H23F3N2O3.2H2S/c1-8-54-34(53)17-27(16-32(51)31(13-21(2)3)50-20-25(11-12-49(6)7)29(19-33(50)52)39(43,44)45)36-37(41)28(18-30(38(36)42)40(46,47)48)35-22(4)14-26(15-23(35)5)24-9-10-24;1-4-31-18(30)10-17(29)20-21(24)15(9-16(22(20)25)23(26,27)28)19-11(2)7-14(8-12(19)3)13-5-6-13;1-10(2)7-13(15(23)24)21-9-11(5-6-20(3)4)12(8-14(21)22)16(17,18)19;;/h14-15,18-21,24,27,31H,8-13,16-17H2,1-7H3;7-9,13,17H,4-6,10,29H2,1-3H3;8-10,13H,5-7H2,1-4H3,(H,23,24);2*1H2/t27-,31?;17-;;;/m00.../s1
• InChIKey: PMJNJEMYCSZYEI-FQCNRDAOSA-N
• XLogP: 18.68
• TPSA: 183.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.77
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane?

The IUPAC name of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane (CID 165049835) is 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane.

What is the SMILES notation for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane?

The canonical SMILES for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane is CC(C)CC(C(=O)O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O.CCOC(=O)C[C@H](CC(=O)C(CC(C)C)n1cc(CCN(C)C)c(C(F)(F)F)cc1=O)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.CCOC(=O)C[C@H](N)c1c(F)c(-c2c(C)cc(C3CC3)cc2C)cc(C(F)(F)F)c1F.S.S.

What is the InChIKey of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane?

The InChIKey is PMJNJEMYCSZYEI-FQCNRDAOSA-N. The full InChI is InChI=1S/C40H46F8N2O4.C23H24F5NO2.C16H23F3N2O3.2H2S/c1-8-54-34(53)17-27(16-32(51)31(13-21(2)3)50-20-25(11-12-49(6)7)29(19-33(50)52)39(43,44)45)36-37(41)28(18-30(38(36)42)40(46,47)48)35-22(4)14-26(15-23(35)5)24-9-10-24;1-4-31-18(30)10-17(29)20-21(24)15(9-16(22(20)25)23(26,27)28)19-11(2)7-14(8-12(19)3)13-5-6-13;1-10(2)7-13(15(23)24)21-9-11(5-6-20(3)4)12(8-14(21)22)16(17,18)19;;/h14-15,18-21,24,27,31H,8-13,16-17H2,1-7H3;7-9,13,17H,4-6,10,29H2,1-3H3;8-10,13H,5-7H2,1-4H3,(H,23,24);2*1H2/t27-,31?;17-;;;/m00.../s1.

What are the key properties of 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane?

2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane has a molecular weight of 1628.77 g/mol, XLogP of 18.68, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]propanoate;ethyl (3S)-3-[3-(4-cyclopropyl-2,6-dimethylphenyl)-2,6-difluoro-5-(trifluoromethyl)phenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoate;sulfane is sourced from PubChem (CID 165049835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).