4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid

C32H33N5O4 — CID 23585732

IUPAC4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CNCCN2C(=O)c2ncn(-c3cccc(N4CCOCC4)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C32H33N5O4/c38-31(36-14-13-33-21-28(36)19-23-9-11-25(12-10-23)32(39)40)29-30(24-5-2-1-3-6-24)37(22-34-29)27-8-4-7-26(20-27)35-15-17-41-18-16-35/h1-12,20,22,28,33H,13-19,21H2,(H,39,40)/t28-/m1/s1
InChIKeyDTFDFAWXCOVHLM-MUUNZHRXSA-N
MW551.65 g/mol
LogP3.73
Rot. Bonds7

About 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid

4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid (PubChem CID 23585732) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid
PubChem CID23585732
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CNCCN2C(=O)c2ncn(-c3cccc(N4CCOCC4)c3)c2-c2ccccc2)cc1
InChIInChI=1S/C32H33N5O4/c38-31(36-14-13-33-21-28(36)19-23-9-11-25(12-10-23)32(39)40)29-30(24-5-2-1-3-6-24)37(22-34-29)27-8-4-7-26(20-27)35-15-17-41-18-16-35/h1-12,20,22,28,33H,13-19,21H2,(H,39,40)/t28-/m1/s1
InChIKeyDTFDFAWXCOVHLM-MUUNZHRXSA-N
XLogP3.73
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid (CID 23585732) is 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2CNCCN2C(=O)c2ncn(-c3cccc(N4CCOCC4)c3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The InChIKey is DTFDFAWXCOVHLM-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33N5O4/c38-31(36-14-13-33-21-28(36)19-23-9-11-25(12-10-23)32(39)40)29-30(24-5-2-1-3-6-24)37(22-34-29)27-8-4-7-26(20-27)35-15-17-41-18-16-35/h1-12,20,22,28,33H,13-19,21H2,(H,39,40)/t28-/m1/s1.
What are the key properties of 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid?
4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid has a molecular weight of 551.65 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 23585732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).