methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate

C38H42ClF2N5O3 — CID 166784201

About methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate

methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate (PubChem CID 166784201) has the molecular formula C38H42ClF2N5O3 and a molecular weight of 690.24 g/mol. Its IUPAC name is methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate
• PubChem CID: 166784201
• Molecular Formula: C38H42ClF2N5O3
• Molecular Weight: 690.24 g/mol
• Exact Mass: 689.29
• IUPAC Name: methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate
• SMILES: COC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1N1CC(F)(F)COc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C38H42ClF2N5O3/c1-24(29-11-13-37(2,3)21-31(29)25-5-7-27(39)8-6-25)44-15-17-45(18-16-44)28-9-10-30(36(47)48-4)32(20-28)46-22-38(40,41)23-49-35-33(46)19-26-12-14-42-34(26)43-35/h5-10,12,14,19-20,24H,11,13,15-18,21-23H2,1-4H3,(H,42,43)
• InChIKey: QKVJVXQYGHGTHG-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 73.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.24
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate?

The IUPAC name of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate (CID 166784201) is methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate.

What is the SMILES notation for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate?

The canonical SMILES for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate is COC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1N1CC(F)(F)COc2nc3[nH]ccc3cc21.

What is the InChIKey of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate?

The InChIKey is QKVJVXQYGHGTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClF2N5O3/c1-24(29-11-13-37(2,3)21-31(29)25-5-7-27(39)8-6-25)44-15-17-45(18-16-44)28-9-10-30(36(47)48-4)32(20-28)46-22-38(40,41)23-49-35-33(46)19-26-12-14-42-34(26)43-35/h5-10,12,14,19-20,24H,11,13,15-18,21-23H2,1-4H3,(H,42,43).

What are the key properties of methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate?

methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate has a molecular weight of 690.24 g/mol, XLogP of 8.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate is sourced from PubChem (CID 166784201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).