1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C107H103F12N21O7S — CID 158761299

About 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 158761299) has the molecular formula C107H103F12N21O7S and a molecular weight of 2055.18 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 158761299
• Molecular Formula: C107H103F12N21O7S
• Molecular Weight: 2055.18 g/mol
• Exact Mass: 2053.79
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc(-c2cn(-c3cc(CC(=O)c4cc(CCC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CCC(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(CN(C)C)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
• InChI: InChI=1S/C28H28F3N5O3S.C27H26F3N5O2.C27H26F3N5O.C25H23F3N6O/c1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4;1-17-5-6-18(9-25(17)35-16-24(32-33-35)21-12-23(37-4)14-31-13-21)10-26(36)20-7-19(15-34(2)3)8-22(11-20)27(28,29)30;1-17(2)4-6-19-8-21(12-23(9-19)27(28,29)30)26(36)11-20-7-5-18(3)25(10-20)35-15-24(33-34-35)22-13-31-16-32-14-22;1-16-4-5-17(8-23(16)34-14-22(31-32-34)20-11-29-15-30-12-20)9-24(35)19-6-18(13-33(2)3)7-21(10-19)25(26,27)28/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38);5-9,11-14,16H,10,15H2,1-4H3;5,7-10,12-17H,4,6,11H2,1-3H3;4-8,10-12,14-15H,9,13H2,1-3H3
• InChIKey: IORXZIMCTPLPKG-UHFFFAOYSA-N
• XLogP: 22.67
• TPSA: 322.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.18
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 158761299) is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

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

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

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

The InChIKey is IORXZIMCTPLPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S.C27H26F3N5O2.C27H26F3N5O.C25H23F3N6O/c1-16(2)5-7-18-9-20(13-21(10-18)28(29,30)31)24(37)12-19-8-6-17(3)23(11-19)36-15-22(34-35-36)25-14-32-26(40-25)33-27(38)39-4;1-17-5-6-18(9-25(17)35-16-24(32-33-35)21-12-23(37-4)14-31-13-21)10-26(36)20-7-19(15-34(2)3)8-22(11-20)27(28,29)30;1-17(2)4-6-19-8-21(12-23(9-19)27(28,29)30)26(36)11-20-7-5-18(3)25(10-20)35-15-24(33-34-35)22-13-31-16-32-14-22;1-16-4-5-17(8-23(16)34-14-22(31-32-34)20-11-29-15-30-12-20)9-24(35)19-6-18(13-33(2)3)7-21(10-19)25(26,27)28/h6,8-11,13-16H,5,7,12H2,1-4H3,(H,32,33,38);5-9,11-14,16H,10,15H2,1-4H3;5,7-10,12-17H,4,6,11H2,1-3H3;4-8,10-12,14-15H,9,13H2,1-3H3.

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

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 2055.18 g/mol, XLogP of 22.67, 32 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;methyl N-[5-[1-[2-methyl-5-[2-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxoethyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 158761299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).