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

C33H30ClF4N5O3 — CID 58428746

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

1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (PubChem CID 58428746) has the molecular formula C33H30ClF4N5O3 and a molecular weight of 656.08 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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-[3-(3-chlorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 58428746
• Molecular Formula: C33H30ClF4N5O3
• Molecular Weight: 656.08 g/mol
• Exact Mass: 655.20
• IUPAC Name: 1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone
• SMILES: O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F
• InChI: InChI=1S/C33H30ClF4N5O3/c34-25-6-3-5-22(17-25)24-10-11-43(20-24)32-40-31(33(36,37)38)30(46-32)27(44)16-21-8-9-28(39-19-21)41-12-14-42(15-13-41)29(45)18-23-4-1-2-7-26(23)35/h1-9,17,19,24H,10-16,18,20H2
• InChIKey: YLJWETYCUCRFQK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.08
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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-[3-(3-chlorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone (CID 58428746) is 1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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-[3-(3-chlorophenyl)pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]ethanone is O=C(Cc1ccc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc1)c1oc(N2CCC(c3cccc(Cl)c3)C2)nc1C(F)(F)F.

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

The InChIKey is YLJWETYCUCRFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF4N5O3/c34-25-6-3-5-22(17-25)24-10-11-43(20-24)32-40-31(33(36,37)38)30(46-32)27(44)16-21-8-9-28(39-19-21)41-12-14-42(15-13-41)29(45)18-23-4-1-2-7-26(23)35/h1-9,17,19,24H,10-16,18,20H2.

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

1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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 656.08 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3-chlorophenyl)pyrrolidin-1-yl]-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 58428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).