1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone

C29H28F3N5O2S — CID 134082699

About 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 134082699) has the molecular formula C29H28F3N5O2S and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 134082699
• Molecular Formula: C29H28F3N5O2S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.19
• IUPAC Name: 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)n(Cc3ccccc3)c2C)CC1
• InChI: InChI=1S/C29H28F3N5O2S/c1-19-24(27(39)36-13-11-35(12-14-36)20(2)38)16-26(37(19)17-21-7-4-3-5-8-21)25-18-40-28(34-25)33-23-10-6-9-22(15-23)29(30,31)32/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,33,34)
• InChIKey: RSAPPZHOKYWZQF-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone (CID 134082699) is 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(-c3csc(Nc4cccc(C(F)(F)F)c4)n3)n(Cc3ccccc3)c2C)CC1.

What is the InChIKey of 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is RSAPPZHOKYWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2S/c1-19-24(27(39)36-13-11-35(12-14-36)20(2)38)16-26(37(19)17-21-7-4-3-5-8-21)25-18-40-28(34-25)33-23-10-6-9-22(15-23)29(30,31)32/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,33,34).

What are the key properties of 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone?

1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 567.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-benzyl-2-methyl-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyrrole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134082699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).