3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

C58H54N4O4 — CID 158512709

IUPAC3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(=O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O2.C29H26N2O2/c2*1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24/h4-18,21,28,32H,1-3H3,(H,31,33);4-18,21H,1-3H3,(H,31,33)/t21-,28?;21-/m11/s1
InChIKeyHLGHFDMBPVQFQU-BKEWSFAQSA-N
MW871.09 g/mol
LogP12.03
Rot. Bonds12

About 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide

3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (PubChem CID 158512709) has the molecular formula C58H54N4O4 and a molecular weight of 871.09 g/mol. Its IUPAC name is 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
PubChem CID158512709
Molecular FormulaC58H54N4O4
Molecular Weight871.09 g/mol
Exact Mass870.41
IUPAC Name3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(=O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1
InChIInChI=1S/C29H28N2O2.C29H26N2O2/c2*1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24/h4-18,21,28,32H,1-3H3,(H,31,33);4-18,21H,1-3H3,(H,31,33)/t21-,28?;21-/m11/s1
InChIKeyHLGHFDMBPVQFQU-BKEWSFAQSA-N
XLogP12.03
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Hydroxylethylamine scaffold 96
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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The IUPAC name of 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide (CID 158512709) is 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The canonical SMILES for 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(=O)c3ccccc3)c2)cc1.Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(C)nc3)cc(C(O)c3ccccc3)c2)cc1.
What is the InChIKey of 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
The InChIKey is HLGHFDMBPVQFQU-BKEWSFAQSA-N. The full InChI is InChI=1S/C29H28N2O2.C29H26N2O2/c2*1-19-9-12-22(13-10-19)25-15-26(28(32)23-7-5-4-6-8-23)17-27(16-25)29(33)31-21(3)24-14-11-20(2)30-18-24/h4-18,21,28,32H,1-3H3,(H,31,33);4-18,21H,1-3H3,(H,31,33)/t21-,28?;21-/m11/s1.
What are the key properties of 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide?
3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide has a molecular weight of 871.09 g/mol, XLogP of 12.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide;3-[hydroxy(phenyl)methyl]-5-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 158512709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).