2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

C25H26F3N5OS — CID 141410817

About 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 141410817) has the molecular formula C25H26F3N5OS and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 141410817
• Molecular Formula: C25H26F3N5OS
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=CN[C@H](c4ccccc4)C3)cs2)CC1
• InChI: InChI=1S/C25H26F3N5OS/c1-16-11-22(25(26,27)28)31-33(16)14-23(34)32-9-7-18(8-10-32)24-30-21(15-35-24)19-12-20(29-13-19)17-5-3-2-4-6-17/h2-6,11,13,15,18,20,29H,7-10,12,14H2,1H3/t20-/m0/s1
• InChIKey: SRCREJSIIOGKFL-FQEVSTJZSA-N
• XLogP: 5.15
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone (CID 141410817) is 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=CN[C@H](c4ccccc4)C3)cs2)CC1.

What is the InChIKey of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is SRCREJSIIOGKFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26F3N5OS/c1-16-11-22(25(26,27)28)31-33(16)14-23(34)32-9-7-18(8-10-32)24-30-21(15-35-24)19-12-20(29-13-19)17-5-3-2-4-6-17/h2-6,11,13,15,18,20,29H,7-10,12,14H2,1H3/t20-/m0/s1.

What are the key properties of 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone?

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 501.58 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-[(2S)-2-phenyl-2,3-dihydro-1H-pyrrol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 141410817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).