2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C29H26F6N4O2S — CID 58962726

About 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58962726) has the molecular formula C29H26F6N4O2S and a molecular weight of 608.61 g/mol. Its IUPAC name is 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 58962726
• Molecular Formula: C29H26F6N4O2S
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CCN(Cc1ccncc1)Cc1ccccc1-c1nc(C(F)(F)F)c(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)s1
• InChI: InChI=1S/C29H26F6N4O2S/c1-3-39(16-19-11-13-36-14-12-19)17-21-7-4-5-10-23(21)27-38-25(28(30,31)32)24(42-27)26(40)37-18(2)20-8-6-9-22(15-20)41-29(33,34)35/h4-15,18H,3,16-17H2,1-2H3,(H,37,40)
• InChIKey: MOYGMMNUQRANCH-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 58962726) is 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCN(Cc1ccncc1)Cc1ccccc1-c1nc(C(F)(F)F)c(C(=O)NC(C)c2cccc(OC(F)(F)F)c2)s1.

What is the InChIKey of 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is MOYGMMNUQRANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2S/c1-3-39(16-19-11-13-36-14-12-19)17-21-7-4-5-10-23(21)27-38-25(28(30,31)32)24(42-27)26(40)37-18(2)20-8-6-9-22(15-20)41-29(33,34)35/h4-15,18H,3,16-17H2,1-2H3,(H,37,40).

What are the key properties of 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]phenyl]-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58962726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).