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

C42H35ClN6O4 — CID 59931677

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

N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide (PubChem CID 59931677) has the molecular formula C42H35ClN6O4 and a molecular weight of 723.23 g/mol. Its IUPAC name is N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
• PubChem CID: 59931677
• Molecular Formula: C42H35ClN6O4
• Molecular Weight: 723.23 g/mol
• Exact Mass: 722.24
• IUPAC Name: N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide
• SMILES: Cc1ccc(OC(C)C(=O)Nc2ccccc2-c2[nH]c(-n3nc(-c4ccccc4)c(Cl)c3NC(=O)c3ccccc3)nc2Oc2ccccc2)c(C)c1
• InChI: InChI=1S/C42H35ClN6O4/c1-26-23-24-34(27(2)25-26)52-28(3)39(50)44-33-22-14-13-21-32(33)37-41(53-31-19-11-6-12-20-31)47-42(45-37)49-38(46-40(51)30-17-9-5-10-18-30)35(43)36(48-49)29-15-7-4-8-16-29/h4-25,28H,1-3H3,(H,44,50)(H,45,47)(H,46,51)
• InChIKey: YWXYVLYADVWAPO-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.23
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?

The IUPAC name of 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) is N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide.

What is the SMILES notation for N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?

The canonical SMILES for N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide is Cc1ccc(OC(C)C(=O)Nc2ccccc2-c2[nH]c(-n3nc(-c4ccccc4)c(Cl)c3NC(=O)c3ccccc3)nc2Oc2ccccc2)c(C)c1.

What is the InChIKey of N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?

The InChIKey is YWXYVLYADVWAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClN6O4/c1-26-23-24-34(27(2)25-26)52-28(3)39(50)44-33-22-14-13-21-32(33)37-41(53-31-19-11-6-12-20-31)47-42(45-37)49-38(46-40(51)30-17-9-5-10-18-30)35(43)36(48-49)29-15-7-4-8-16-29/h4-25,28H,1-3H3,(H,44,50)(H,45,47)(H,46,51).

What are the key properties of N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide?

N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide has a molecular weight of 723.23 g/mol, XLogP of 9.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 59931677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).