2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid

C34H32FN3O3 — CID 121333246

About 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid

2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid (PubChem CID 121333246) has the molecular formula C34H32FN3O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid
• PubChem CID: 121333246
• Molecular Formula: C34H32FN3O3
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccc(CC(C(=O)Nc2ccc(C#N)cc2)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1
• InChI: InChI=1S/C34H32FN3O3/c1-21(34(40)41)24-6-2-22(3-7-24)18-30(33(39)38-28-13-4-23(20-36)5-14-28)26-10-8-25(9-11-26)29-16-17-37-32-15-12-27(35)19-31(29)32/h2-7,12-17,19,21,25-26,30H,8-11,18H2,1H3,(H,38,39)(H,40,41)
• InChIKey: RGHVEFYGOWSLRQ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid (CID 121333246) is 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC(C(=O)Nc2ccc(C#N)cc2)C2CCC(c3ccnc4ccc(F)cc34)CC2)cc1.

What is the InChIKey of 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid?

The InChIKey is RGHVEFYGOWSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O3/c1-21(34(40)41)24-6-2-22(3-7-24)18-30(33(39)38-28-13-4-23(20-36)5-14-28)26-10-8-25(9-11-26)29-16-17-37-32-15-12-27(35)19-31(29)32/h2-7,12-17,19,21,25-26,30H,8-11,18H2,1H3,(H,38,39)(H,40,41).

What are the key properties of 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid?

2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid has a molecular weight of 549.65 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-cyanoanilino)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-3-oxopropyl]phenyl]propanoic acid is sourced from PubChem (CID 121333246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).