[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

C31H39FN4O5 — CID 68984975

IUPAC[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2cc(F)ccc2OC)c1-c1ccccc1
InChIInChI=1S/C31H39FN4O5/c1-39-20-31(38)14-7-6-10-27(31)36-21-34-28(29(36)22-8-4-3-5-9-22)30(37)35-16-15-33-19-24(35)13-17-41-26-18-23(32)11-12-25(26)40-2/h3-5,8-9,11-12,18,21,24,27,33,38H,6-7,10,13-17,19-20H2,1-2H3/t24-,27-,31-/m1/s1
InChIKeyHXOKVQYAVPWPPW-UEXRZGERSA-N
MW566.67 g/mol
LogP4.07
Rot. Bonds10

About [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68984975) has the molecular formula C31H39FN4O5 and a molecular weight of 566.67 g/mol. Its IUPAC name is [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68984975
Molecular FormulaC31H39FN4O5
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
SMILESCOC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2cc(F)ccc2OC)c1-c1ccccc1
InChIInChI=1S/C31H39FN4O5/c1-39-20-31(38)14-7-6-10-27(31)36-21-34-28(29(36)22-8-4-3-5-9-22)30(37)35-16-15-33-19-24(35)13-17-41-26-18-23(32)11-12-25(26)40-2/h3-5,8-9,11-12,18,21,24,27,33,38H,6-7,10,13-17,19-20H2,1-2H3/t24-,27-,31-/m1/s1
InChIKeyHXOKVQYAVPWPPW-UEXRZGERSA-N
XLogP4.07
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68984975) is [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCNC[C@H]2CCOc2cc(F)ccc2OC)c1-c1ccccc1.
What is the InChIKey of [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is HXOKVQYAVPWPPW-UEXRZGERSA-N. The full InChI is InChI=1S/C31H39FN4O5/c1-39-20-31(38)14-7-6-10-27(31)36-21-34-28(29(36)22-8-4-3-5-9-22)30(37)35-16-15-33-19-24(35)13-17-41-26-18-23(32)11-12-25(26)40-2/h3-5,8-9,11-12,18,21,24,27,33,38H,6-7,10,13-17,19-20H2,1-2H3/t24-,27-,31-/m1/s1.
What are the key properties of [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 566.67 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68984975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).