1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

C117H129F6N23O6S — CID 162046599

About 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 162046599) has the molecular formula C117H129F6N23O6S and a molecular weight of 2099.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 162046599
• Molecular Formula: C117H129F6N23O6S
• Molecular Weight: 2099.53 g/mol
• Exact Mass: 2098.01
• IUPAC Name: 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(C)(C)C)c4)ccc3C)nn2)s1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(C)(C)C)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C32H37N5O2.C31H36N6O2S.C28H29F3N6O.C26H27F3N6O/c1-22-8-9-23(14-30(22)37-21-29(34-35-37)26-17-28(39-5)19-33-18-26)15-31(38)25-12-24(20-36-10-6-7-11-36)13-27(16-25)32(2,3)4;1-20-8-9-22(14-27(20)37-19-26(34-35-37)29-17-32-30(40-29)33-21(2)38)15-28(39)24-12-23(18-36-10-6-7-11-36)13-25(16-24)31(3,4)5;1-18-6-7-20(12-26(18)37-17-25(33-34-37)24-15-32-35(3)19(24)2)13-27(38)22-10-21(16-36-8-4-5-9-36)11-23(14-22)28(29,30)31;1-16-6-7-18(10-24(16)35-15-23(31-32-35)22-13-30-34(5)17(22)2)11-25(36)20-8-19(14-33(3)4)9-21(12-20)26(27,28)29/h8-9,12-14,16-19,21H,6-7,10-11,15,20H2,1-5H3;8-9,12-14,16-17,19H,6-7,10-11,15,18H2,1-5H3,(H,32,33,38);6-7,10-12,14-15,17H,4-5,8-9,13,16H2,1-3H3;6-10,12-13,15H,11,14H2,1-5H3
• InChIKey: YXYUVCOQXWYEEN-UHFFFAOYSA-N
• XLogP: 22.06
• TPSA: 303.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.53
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 162046599) is 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(C)(C)C)c4)ccc3C)nn2)s1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(C)(C)C)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?

The InChIKey is YXYUVCOQXWYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2.C31H36N6O2S.C28H29F3N6O.C26H27F3N6O/c1-22-8-9-23(14-30(22)37-21-29(34-35-37)26-17-28(39-5)19-33-18-26)15-31(38)25-12-24(20-36-10-6-7-11-36)13-27(16-25)32(2,3)4;1-20-8-9-22(14-27(20)37-19-26(34-35-37)29-17-32-30(40-29)33-21(2)38)15-28(39)24-12-23(18-36-10-6-7-11-36)13-25(16-24)31(3,4)5;1-18-6-7-20(12-26(18)37-17-25(33-34-37)24-15-32-35(3)19(24)2)13-27(38)22-10-21(16-36-8-4-5-9-36)11-23(14-22)28(29,30)31;1-16-6-7-18(10-24(16)35-15-23(31-32-35)22-13-30-34(5)17(22)2)11-25(36)20-8-19(14-33(3)4)9-21(12-20)26(27,28)29/h8-9,12-14,16-19,21H,6-7,10-11,15,20H2,1-5H3;8-9,12-14,16-17,19H,6-7,10-11,15,18H2,1-5H3,(H,32,33,38);6-7,10-12,14-15,17H,4-5,8-9,13,16H2,1-3H3;6-10,12-13,15H,11,14H2,1-5H3.

What are the key properties of 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?

1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2099.53 g/mol, XLogP of 22.06, 30 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 162046599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).