[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

C30H37FN4O4 — CID 68991534

IUPAC[(2R)-2-[2-(3-fluorophenoxy)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]2CCOc2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C30H37FN4O4/c1-38-20-30(37)14-6-5-12-26(30)35-21-33-27(28(35)22-8-3-2-4-9-22)29(36)34-16-15-32-19-24(34)13-17-39-25-11-7-10-23(31)18-25/h2-4,7-11,18,21,24,26,32,37H,5-6,12-17,19-20H2,1H3/t24-,26-,30-/m1/s1
InChIKeyCZYIFXGWDPSBCK-DHDFKREGSA-N
MW536.65 g/mol
LogP4.06
Rot. Bonds9

About [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68991534) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68991534
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Name[(2R)-2-[2-(3-fluorophenoxy)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]2CCOc2cccc(F)c2)c1-c1ccccc1
InChIInChI=1S/C30H37FN4O4/c1-38-20-30(37)14-6-5-12-26(30)35-21-33-27(28(35)22-8-3-2-4-9-22)29(36)34-16-15-32-19-24(34)13-17-39-25-11-7-10-23(31)18-25/h2-4,7-11,18,21,24,26,32,37H,5-6,12-17,19-20H2,1H3/t24-,26-,30-/m1/s1
InChIKeyCZYIFXGWDPSBCK-DHDFKREGSA-N
XLogP4.06
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone (CID 68991534) is [(2R)-2-[2-(3-fluorophenoxy)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-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-[2-(3-fluorophenoxy)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]2CCOc2cccc(F)c2)c1-c1ccccc1.
What is the InChIKey of [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is CZYIFXGWDPSBCK-DHDFKREGSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-38-20-30(37)14-6-5-12-26(30)35-21-33-27(28(35)22-8-3-2-4-9-22)29(36)34-16-15-32-19-24(34)13-17-39-25-11-7-10-23(31)18-25/h2-4,7-11,18,21,24,26,32,37H,5-6,12-17,19-20H2,1H3/t24-,26-,30-/m1/s1.
What are the key properties of [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 536.65 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68991534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).