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

C120H141F3N22O5 — CID 160818174

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

1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 160818174) has the molecular formula C120H141F3N22O5 and a molecular weight of 2028.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160818174
• Molecular Formula: C120H141F3N22O5
• Molecular Weight: 2028.59 g/mol
• Exact Mass: 2027.14
• IUPAC Name: 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CCC(C)C)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(CN(C)C)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(C)(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C31H38N6O.C31H39N5O.C29H28F3N5O2.C29H36N6O/c1-21-9-10-23(15-29(21)37-20-28(33-34-37)27-18-32-35(6)22(27)2)16-30(38)25-13-24(19-36-11-7-8-12-36)14-26(17-25)31(3,4)5;1-20(2)9-11-23-13-25(17-26(14-23)31(5,6)7)30(37)16-24-12-10-21(3)29(15-24)36-19-28(33-34-36)27-18-32-35(8)22(27)4;1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32;1-19-9-10-21(13-27(19)35-18-26(31-32-35)25-16-30-34(8)20(25)2)14-28(36)23-11-22(17-33(6)7)12-24(15-23)29(3,4)5/h9-10,13-15,17-18,20H,7-8,11-12,16,19H2,1-6H3;10,12-15,17-20H,9,11,16H2,1-8H3;5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3;9-13,15-16,18H,14,17H2,1-8H3
• InChIKey: SFEKSCZGYJDGMN-UHFFFAOYSA-N
• XLogP: 22.95
• TPSA: 276.42 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.59
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 160818174) is 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)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-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?

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

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

The InChIKey is SFEKSCZGYJDGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O.C31H39N5O.C29H28F3N5O2.C29H36N6O/c1-21-9-10-23(15-29(21)37-20-28(33-34-37)27-18-32-35(6)22(27)2)16-30(38)25-13-24(19-36-11-7-8-12-36)14-26(17-25)31(3,4)5;1-20(2)9-11-23-13-25(17-26(14-23)31(5,6)7)30(37)16-24-12-10-21(3)29(15-24)36-19-28(33-34-36)27-18-32-35(8)22(27)4;1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32;1-19-9-10-21(13-27(19)35-18-26(31-32-35)25-16-30-34(8)20(25)2)14-28(36)23-11-22(17-33(6)7)12-24(15-23)29(3,4)5/h9-10,13-15,17-18,20H,7-8,11-12,16,19H2,1-6H3;10,12-15,17-20H,9,11,16H2,1-8H3;5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3;9-13,15-16,18H,14,17H2,1-8H3.

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

1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2028.59 g/mol, XLogP of 22.95, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160818174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).