2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C31H29F4N5O2S — CID 58428689

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 58428689) has the molecular formula C31H29F4N5O2S and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
• PubChem CID: 58428689
• Molecular Formula: C31H29F4N5O2S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
• SMILES: CN(Cc1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)s1)c1ccccc1
• InChI: InChI=1S/C31H29F4N5O2S/c1-38(23-8-3-2-4-9-23)20-27-37-30(31(33,34)35)29(43-27)25(41)17-21-11-12-26(36-19-21)39-13-15-40(16-14-39)28(42)18-22-7-5-6-10-24(22)32/h2-12,19H,13-18,20H2,1H3
• InChIKey: XKNYBNXJJNBRFU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 58428689) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is CN(Cc1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)s1)c1ccccc1.

What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?

The InChIKey is XKNYBNXJJNBRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O2S/c1-38(23-8-3-2-4-9-23)20-27-37-30(31(33,34)35)29(43-27)25(41)17-21-11-12-26(36-19-21)39-13-15-40(16-14-39)28(42)18-22-7-5-6-10-24(22)32/h2-12,19H,13-18,20H2,1H3.

What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 611.67 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 58428689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).