methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate

C32H39FN4O6 — CID 68985697

IUPACmethyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc(C(=O)OC)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C32H39FN4O6/c1-41-20-32(40)14-7-6-10-27(32)37-21-35-28(29(37)22-8-4-3-5-9-22)30(38)36-16-15-34-19-23(36)13-17-43-24-11-12-25(26(33)18-24)31(39)42-2/h3-5,8-9,11-12,18,21,23,27,34,40H,6-7,10,13-17,19-20H2,1-2H3/t23-,27-,32-/m1/s1
InChIKeyUZGNXMYGEKMBPU-YYKZIPJASA-N
MW594.68 g/mol
LogP3.85
Rot. Bonds10

About methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate

methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate (PubChem CID 68985697) has the molecular formula C32H39FN4O6 and a molecular weight of 594.68 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate
PubChem CID68985697
Molecular FormulaC32H39FN4O6
Molecular Weight594.68 g/mol
Exact Mass594.29
IUPAC Namemethyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc(C(=O)OC)c(F)c2)c1-c1ccccc1
InChIInChI=1S/C32H39FN4O6/c1-41-20-32(40)14-7-6-10-27(32)37-21-35-28(29(37)22-8-4-3-5-9-22)30(38)36-16-15-34-19-23(36)13-17-43-24-11-12-25(26(33)18-24)31(39)42-2/h3-5,8-9,11-12,18,21,23,27,34,40H,6-7,10,13-17,19-20H2,1-2H3/t23-,27-,32-/m1/s1
InChIKeyUZGNXMYGEKMBPU-YYKZIPJASA-N
XLogP3.85
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate?
The IUPAC name of methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate (CID 68985697) is methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2ccc(C(=O)OC)c(F)c2)c1-c1ccccc1.
What is the InChIKey of methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate?
The InChIKey is UZGNXMYGEKMBPU-YYKZIPJASA-N. The full InChI is InChI=1S/C32H39FN4O6/c1-41-20-32(40)14-7-6-10-27(32)37-21-35-28(29(37)22-8-4-3-5-9-22)30(38)36-16-15-34-19-23(36)13-17-43-24-11-12-25(26(33)18-24)31(39)42-2/h3-5,8-9,11-12,18,21,23,27,34,40H,6-7,10,13-17,19-20H2,1-2H3/t23-,27-,32-/m1/s1.
What are the key properties of methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate?
methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate has a molecular weight of 594.68 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethoxy]benzoate is sourced from PubChem (CID 68985697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).