N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide

C36H30Cl2N6O3 — CID 59937793

IUPACN-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
SMILESCc1ccc(OC(C)C(=O)Nc2ccccc2-c2nc(-n3nc(-c4ccccc4)c(Cl)c3NC(=O)c3ccccc3)[nH]c2Cl)c(C)c1
InChIInChI=1S/C36H30Cl2N6O3/c1-21-18-19-28(22(2)20-21)47-23(3)34(45)39-27-17-11-10-16-26(27)31-32(38)41-36(40-31)44-33(42-35(46)25-14-8-5-9-15-25)29(37)30(43-44)24-12-6-4-7-13-24/h4-20,23H,1-3H3,(H,39,45)(H,40,41)(H,42,46)
InChIKeyCCURPSUGZOTRCV-UHFFFAOYSA-N
MW665.58 g/mol
LogP8.51
Rot. Bonds9

About N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide

N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide (PubChem CID 59937793) has the molecular formula C36H30Cl2N6O3 and a molecular weight of 665.58 g/mol. Its IUPAC name is N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
PubChem CID59937793
Molecular FormulaC36H30Cl2N6O3
Molecular Weight665.58 g/mol
Exact Mass664.18
IUPAC NameN-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
SMILESCc1ccc(OC(C)C(=O)Nc2ccccc2-c2nc(-n3nc(-c4ccccc4)c(Cl)c3NC(=O)c3ccccc3)[nH]c2Cl)c(C)c1
InChIInChI=1S/C36H30Cl2N6O3/c1-21-18-19-28(22(2)20-21)47-23(3)34(45)39-27-17-11-10-16-26(27)31-32(38)41-36(40-31)44-33(42-35(46)25-14-8-5-9-15-25)29(37)30(43-44)24-12-6-4-7-13-24/h4-20,23H,1-3H3,(H,39,45)(H,40,41)(H,42,46)
InChIKeyCCURPSUGZOTRCV-UHFFFAOYSA-N
XLogP8.51
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.58
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2'-(4-Chloro-2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1H-imidazol-5-yl)-2-(2,4-di-tert-pentylphenoxy)-3-methylbutyranilide
CID 609717
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]hexanamide
CID 14670498
[2-[4-chloro-5-(phenoxymethylamino)-3-phenylpyrazol-1-yl]-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate
CID 22095121
N-[3-(7-chloro-3,6-dimethyl-5H-imidazo[1,2-b]pyrazole-2-carbonyl)phenyl]-2-(2,4-dimethylphenoxy)butanamide
CID 22095779
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 23379996
N-[2-(5-chloro-2-phenyl-1H-imidazol-4-yl)phenyl]-2-(2,4-dimethylphenoxy)hexanamide
CID 23393138
[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] benzoate;N-[4-[5-chloro-4-(4-chlorophenyl)-3-cyano-1H-pyrrol-2-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-(2,4-dimethylphenoxy)-N-[2-(4-phenoxy-2-phenyl-1H-imidazol-5-yl)phenyl]propanamide
CID 53854698
N-[4-[5-chloro-4-(4-chlorophenyl)-3-cyano-1H-pyrrol-2-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide;N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
CID 53980716
N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide;N-[4-[4-(4-chlorophenyl)-3-cyano-1H-pyrrol-2-yl]phenyl]-2-(2,4-dimethylphenoxy)butanamide;2-(2,4-dimethylphenoxy)-N-[2-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 54532450
N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
CID 59931677
N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]phenyl]-2-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]tetradecanamide
CID 59950302
5-chloro-4-(4-chlorophenyl)-2-[4-[1-(2,4-dimethylphenyl)propyl]phenyl]-1H-pyrrole-3-carbonitrile;N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide;2-(2,4-dimethylphenoxy)-N-[2-(4-phenoxy-2-phenyl-1H-imidazol-5-yl)phenyl]propanamide;formaldehyde
CID 91321569

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?
The IUPAC name of N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide (CID 59937793) is N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide is Cc1ccc(OC(C)C(=O)Nc2ccccc2-c2nc(-n3nc(-c4ccccc4)c(Cl)c3NC(=O)c3ccccc3)[nH]c2Cl)c(C)c1.
What is the InChIKey of N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?
The InChIKey is CCURPSUGZOTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N6O3/c1-21-18-19-28(22(2)20-21)47-23(3)34(45)39-27-17-11-10-16-26(27)31-32(38)41-36(40-31)44-33(42-35(46)25-14-8-5-9-15-25)29(37)30(43-44)24-12-6-4-7-13-24/h4-20,23H,1-3H3,(H,39,45)(H,40,41)(H,42,46).
What are the key properties of N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?
N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide has a molecular weight of 665.58 g/mol, XLogP of 8.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[5-chloro-4-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 59937793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).