4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid

C39H39N5O4 — CID 69328424

IUPAC4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2[nH]c(-c3ccccc3N3CCOCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C39H39N5O4/c45-38(44-20-19-42(26-29-9-3-1-4-10-29)27-32(44)25-28-15-17-31(18-16-28)39(46)47)36-35(30-11-5-2-6-12-30)40-37(41-36)33-13-7-8-14-34(33)43-21-23-48-24-22-43/h1-18,32H,19-27H2,(H,40,41)(H,46,47)/t32-/m1/s1
InChIKeyXSEIRHKEBQPLCA-JGCGQSQUSA-N
MW641.77 g/mol
LogP5.85
Rot. Bonds9

About 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid

4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid (PubChem CID 69328424) has the molecular formula C39H39N5O4 and a molecular weight of 641.77 g/mol. Its IUPAC name is 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid
PubChem CID69328424
Molecular FormulaC39H39N5O4
Molecular Weight641.77 g/mol
Exact Mass641.30
IUPAC Name4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2[nH]c(-c3ccccc3N3CCOCC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C39H39N5O4/c45-38(44-20-19-42(26-29-9-3-1-4-10-29)27-32(44)25-28-15-17-31(18-16-28)39(46)47)36-35(30-11-5-2-6-12-30)40-37(41-36)33-13-7-8-14-34(33)43-21-23-48-24-22-43/h1-18,32H,19-27H2,(H,40,41)(H,46,47)/t32-/m1/s1
InChIKeyXSEIRHKEBQPLCA-JGCGQSQUSA-N
XLogP5.85
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid (CID 69328424) is 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2CN(Cc3ccccc3)CCN2C(=O)c2[nH]c(-c3ccccc3N3CCOCC3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid?
The InChIKey is XSEIRHKEBQPLCA-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H39N5O4/c45-38(44-20-19-42(26-29-9-3-1-4-10-29)27-32(44)25-28-15-17-31(18-16-28)39(46)47)36-35(30-11-5-2-6-12-30)40-37(41-36)33-13-7-8-14-34(33)43-21-23-48-24-22-43/h1-18,32H,19-27H2,(H,40,41)(H,46,47)/t32-/m1/s1.
What are the key properties of 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid?
4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid has a molecular weight of 641.77 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 69328424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).