[2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid

C29H26F3N5O4S — CID 166681834

About [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid

[2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid (PubChem CID 166681834) has the molecular formula C29H26F3N5O4S and a molecular weight of 597.62 g/mol. Its IUPAC name is [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid
• PubChem CID: 166681834
• Molecular Formula: C29H26F3N5O4S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.17
• IUPAC Name: [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid
• SMILES: CC(C)(CNC(=O)O)c1cccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(C(F)(F)F)c4)c3)cs2)c1
• InChI: InChI=1S/C29H26F3N5O4S/c1-28(2,16-35-27(40)41)21-8-4-7-20(12-21)25(39)34-14-24(38)37-26-36-22(15-42-26)19-6-3-5-17(11-19)18-9-10-33-23(13-18)29(30,31)32/h3-13,15,35H,14,16H2,1-2H3,(H,34,39)(H,40,41)(H,36,37,38)
• InChIKey: KWZRJWVUIWIDNI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid?

The IUPAC name of [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid (CID 166681834) is [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid.

What is the SMILES notation for [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid?

The canonical SMILES for [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid is CC(C)(CNC(=O)O)c1cccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccnc(C(F)(F)F)c4)c3)cs2)c1.

What is the InChIKey of [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid?

The InChIKey is KWZRJWVUIWIDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4S/c1-28(2,16-35-27(40)41)21-8-4-7-20(12-21)25(39)34-14-24(38)37-26-36-22(15-42-26)19-6-3-5-17(11-19)18-9-10-33-23(13-18)29(30,31)32/h3-13,15,35H,14,16H2,1-2H3,(H,34,39)(H,40,41)(H,36,37,38).

What are the key properties of [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid?

[2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid has a molecular weight of 597.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[3-[[2-oxo-2-[[4-[3-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]ethyl]carbamoyl]phenyl]propyl]carbamic acid is sourced from PubChem (CID 166681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).