2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid

C30H30F3N3O3 — CID 24821423

About 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid

2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid (PubChem CID 24821423) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
• PubChem CID: 24821423
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid
• SMILES: O=C(O)CC1C(=O)NCCN1Cc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1
• InChI: InChI=1S/C30H30F3N3O3/c31-30(32,33)25-11-10-23-5-2-13-35(26(23)16-25)19-21-3-1-4-24(15-21)22-8-6-20(7-9-22)18-36-14-12-34-29(39)27(36)17-28(37)38/h1,3-4,6-11,15-16,27H,2,5,12-14,17-19H2,(H,34,39)(H,37,38)
• InChIKey: IOPXGMXAJBHHFJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The IUPAC name of 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid (CID 24821423) is 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The canonical SMILES for 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1Cc1ccc(-c2cccc(CN3CCCc4ccc(C(F)(F)F)cc43)c2)cc1.

What is the InChIKey of 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

The InChIKey is IOPXGMXAJBHHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c31-30(32,33)25-11-10-23-5-2-13-35(26(23)16-25)19-21-3-1-4-24(15-21)22-8-6-20(7-9-22)18-36-14-12-34-29(39)27(36)17-28(37)38/h1,3-4,6-11,15-16,27H,2,5,12-14,17-19H2,(H,34,39)(H,37,38).

What are the key properties of 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid?

2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid has a molecular weight of 537.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-1-[[4-[3-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]phenyl]methyl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 24821423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).