1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

C29H31F4N5O3 — CID 58428640

About 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone

1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428640) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 58428640
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: CN(c1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)o1)C1CCCC1
• InChI: InChI=1S/C29H31F4N5O3/c1-36(21-7-3-4-8-21)28-35-27(29(31,32)33)26(41-28)23(39)16-19-10-11-24(34-18-19)37-12-14-38(15-13-37)25(40)17-20-6-2-5-9-22(20)30/h2,5-6,9-11,18,21H,3-4,7-8,12-17H2,1H3
• InChIKey: JYRMPQZXOZUHDW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428640) is 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is CN(c1nc(C(F)(F)F)c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)o1)C1CCCC1.

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

The InChIKey is JYRMPQZXOZUHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-36(21-7-3-4-8-21)28-35-27(29(31,32)33)26(41-28)23(39)16-19-10-11-24(34-18-19)37-12-14-38(15-13-37)25(40)17-20-6-2-5-9-22(20)30/h2,5-6,9-11,18,21H,3-4,7-8,12-17H2,1H3.

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

1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 573.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 58428640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).