Question 1

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

Accepted Answer

The IUPAC name of 1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 157079874) is 1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Question 2

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

Accepted Answer

The canonical SMILES for 1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)s1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)c1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.

Question 3

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

Accepted Answer

The InChIKey is ADKISFZLGDXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2.C31H37N5O2S.C30H34N6O.C29H29F3N4O2.C27H25F3N6O/c1-21(2)8-10-23-12-25(16-27(13-23)32(4,5)6)31(37)15-24-11-9-22(3)30(14-24)36-20-29(34-35-36)26-17-28(38-7)19-33-18-26;1-19(2)8-10-22-12-24(16-25(13-22)31(5,6)7)28(38)15-23-11-9-20(3)27(14-23)36-18-26(34-35-36)29-17-32-30(39-29)33-21(4)37;1-21-7-8-22(13-28(21)36-19-27(33-34-36)25-16-31-20-32-17-25)14-29(37)24-11-23(18-35-9-5-6-10-35)12-26(15-24)30(2,3)4;1-18(2)5-7-20-9-22(13-24(10-20)29(30,31)32)28(37)12-21-8-6-19(3)27(11-21)36-17-26(34-35-36)23-14-25(38-4)16-33-15-23;1-18-4-5-19(10-25(18)36-16-24(33-34-36)22-13-31-17-32-14-22)11-26(37)21-8-20(15-35-6-2-3-7-35)9-23(12-21)27(28,29)30/h9,11-14,16-21H,8,10,15H2,1-7H3;9,11-14,16-19H,8,10,15H2,1-7H3,(H,32,33,37);7-8,11-13,15-17,19-20H,5-6,9-10,14,18H2,1-4H3;6,8-11,13-18H,5,7,12H2,1-4H3;4-5,8-10,12-14,16-17H,2-3,6-7,11,15H2,1H3.

Question 4

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

Accepted Answer

1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2578.16 g/mol, XLogP of 31.03, 41 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157079874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID	157079874
Molecular Formula	C149H163F6N25O8S
Molecular Weight	2578.16 g/mol
Exact Mass	2576.27
IUPAC Name	1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;N-[5-[1-[5-[2-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-oxoethyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]acetamide;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILES	CC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)s1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(C)(C)C)c4)ccc3C)nn2)c1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChI	InChI=1S/C32H38N4O2.C31H37N5O2S.C30H34N6O.C29H29F3N4O2.C27H25F3N6O/c1-21(2)8-10-23-12-25(16-27(13-23)32(4,5)6)31(37)15-24-11-9-22(3)30(14-24)36-20-29(34-35-36)26-17-28(38-7)19-33-18-26;1-19(2)8-10-22-12-24(16-25(13-22)31(5,6)7)28(38)15-23-11-9-20(3)27(14-23)36-18-26(34-35-36)29-17-32-30(39-29)33-21(4)37;1-21-7-8-22(13-28(21)36-19-27(33-34-36)25-16-31-20-32-17-25)14-29(37)24-11-23(18-35-9-5-6-10-35)12-26(15-24)30(2,3)4;1-18(2)5-7-20-9-22(13-24(10-20)29(30,31)32)28(37)12-21-8-6-19(3)27(11-21)36-17-26(34-35-36)23-14-25(38-4)16-33-15-23;1-18-4-5-19(10-25(18)36-16-24(33-34-36)22-13-31-17-32-14-22)11-26(37)21-8-20(15-35-6-2-3-7-35)9-23(12-21)27(28,29)30/h9,11-14,16-21H,8,10,15H2,1-7H3;9,11-14,16-19H,8,10,15H2,1-7H3,(H,32,33,37);7-8,11-13,15-17,19-20H,5-6,9-10,14,18H2,1-4H3;6,8-11,13-18H,5,7,12H2,1-4H3;4-5,8-10,12-14,16-17H,2-3,6-7,11,15H2,1H3
InChIKey	ADKISFZLGDXAGN-UHFFFAOYSA-N
XLogP	31.03
TPSA	383.17 Å²
H-Bond Donors	1
H-Bond Acceptors	33
Rotatable Bonds	41
Heavy Atoms	189
Complexity	—

Rule	Value
MW ≤ 500	2578.16
LogP ≤ 5	31.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Molecular Properties

Lipinski Rule of Five

Related Compounds

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