1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

C29H33F3N4O3 — CID 70802611

About 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone

1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 70802611) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 70802611
• Molecular Formula: C29H33F3N4O3
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.25
• IUPAC Name: 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)CN3CCCC3c3ccc(C(F)(F)F)cc3)C[C@@H]2C)ccc1-c1cnc(C)o1
• InChI: InChI=1S/C29H33F3N4O3/c1-19-17-35(13-14-36(19)23-10-11-24(26(15-23)38-3)27-16-33-20(2)39-27)28(37)18-34-12-4-5-25(34)21-6-8-22(9-7-21)29(30,31)32/h6-11,15-16,19,25H,4-5,12-14,17-18H2,1-3H3/t19-,25?/m0/s1
• InChIKey: KBPXBFYHUWCUMC-UBDBMELISA-N
• XLogP: 5.55
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (CID 70802611) is 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is COc1cc(N2CCN(C(=O)CN3CCCC3c3ccc(C(F)(F)F)cc3)C[C@@H]2C)ccc1-c1cnc(C)o1.

What is the InChIKey of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?

The InChIKey is KBPXBFYHUWCUMC-UBDBMELISA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-19-17-35(13-14-36(19)23-10-11-24(26(15-23)38-3)27-16-33-20(2)39-27)28(37)18-34-12-4-5-25(34)21-6-8-22(9-7-21)29(30,31)32/h6-11,15-16,19,25H,4-5,12-14,17-18H2,1-3H3/t19-,25?/m0/s1.

What are the key properties of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?

1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 542.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 70802611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).