4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid

C36H42ClFN4O5 — CID 67226196

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid (PubChem CID 67226196) has the molecular formula C36H42ClFN4O5 and a molecular weight of 665.21 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid
• PubChem CID: 67226196
• Molecular Formula: C36H42ClFN4O5
• Molecular Weight: 665.21 g/mol
• Exact Mass: 664.28
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc(NC(=O)OC(C)(C)C)c(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C36H42ClFN4O5/c1-35(2,3)47-34(45)40-32-30(38)19-27(21-39-32)46-31-18-26(10-11-28(31)33(43)44)42-16-14-41(15-17-42)22-24-12-13-36(4,5)20-29(24)23-6-8-25(37)9-7-23/h6-11,18-19,21H,12-17,20,22H2,1-5H3,(H,43,44)(H,39,40,45)
• InChIKey: DJQBUCKOTZCEPQ-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.21
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid (CID 67226196) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc(NC(=O)OC(C)(C)C)c(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid?

The InChIKey is DJQBUCKOTZCEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClFN4O5/c1-35(2,3)47-34(45)40-32-30(38)19-27(21-39-32)46-31-18-26(10-11-28(31)33(43)44)42-16-14-41(15-17-42)22-24-12-13-36(4,5)20-29(24)23-6-8-25(37)9-7-23/h6-11,18-19,21H,12-17,20,22H2,1-5H3,(H,43,44)(H,39,40,45).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid has a molecular weight of 665.21 g/mol, XLogP of 8.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 67226196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).