N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid

C32H27N3O4 — CID 68731223

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid
SMILESO=C(N[C@H](CO)c1ccccc1)c1ccc(-c2ccncc2)cc1.O=C(O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N2O2.C12H9NO2/c23-14-19(17-4-2-1-3-5-17)22-20(24)18-8-6-15(7-9-18)16-10-12-21-13-11-16;14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-13,19,23H,14H2,(H,22,24);1-8H,(H,14,15)/t19-;/m1./s1
InChIKeyNWWCMFRCEFIJTE-FSRHSHDFSA-N
MW517.59 g/mol
LogP5.66
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid

N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid (PubChem CID 68731223) has the molecular formula C32H27N3O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid
PubChem CID68731223
Molecular FormulaC32H27N3O4
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid
SMILESO=C(N[C@H](CO)c1ccccc1)c1ccc(-c2ccncc2)cc1.O=C(O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N2O2.C12H9NO2/c23-14-19(17-4-2-1-3-5-17)22-20(24)18-8-6-15(7-9-18)16-10-12-21-13-11-16;14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-13,19,23H,14H2,(H,22,24);1-8H,(H,14,15)/t19-;/m1./s1
InChIKeyNWWCMFRCEFIJTE-FSRHSHDFSA-N
XLogP5.66
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11235459
(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887
(2S)-2-[[4-[(E)-2-[4-[cyclohexyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375067
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
(2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375292
(2S)-2-[[4-[(E)-2-[4-[hydroxy(diphenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375293
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
4-((7S)-7-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24949724
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid (CID 68731223) is N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid is O=C(N[C@H](CO)c1ccccc1)c1ccc(-c2ccncc2)cc1.O=C(O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid?
The InChIKey is NWWCMFRCEFIJTE-FSRHSHDFSA-N. The full InChI is InChI=1S/C20H18N2O2.C12H9NO2/c23-14-19(17-4-2-1-3-5-17)22-20(24)18-8-6-15(7-9-18)16-10-12-21-13-11-16;14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-13,19,23H,14H2,(H,22,24);1-8H,(H,14,15)/t19-;/m1./s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid?
N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid has a molecular weight of 517.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-4-pyridin-4-ylbenzamide;4-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 68731223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).