4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide

C38H35ClN2O2 — CID 141116079

IUPAC4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3ccccc3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H35ClN2O2/c39-33-15-10-29(11-16-33)35-19-14-31(38(42)41-25-27-20-22-40-23-21-27)24-32(35)26-43-34-17-12-30(13-18-34)37-9-5-4-8-36(37)28-6-2-1-3-7-28/h4-5,8-24,28H,1-3,6-7,25-26H2,(H,41,42)
InChIKeyVGOMMXOAJNEPMO-UHFFFAOYSA-N
MW587.16 g/mol
LogP9.63
Rot. Bonds9

About 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide

4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 141116079) has the molecular formula C38H35ClN2O2 and a molecular weight of 587.16 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID141116079
Molecular FormulaC38H35ClN2O2
Molecular Weight587.16 g/mol
Exact Mass586.24
IUPAC Name4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3ccccc3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H35ClN2O2/c39-33-15-10-29(11-16-33)35-19-14-31(38(42)41-25-27-20-22-40-23-21-27)24-32(35)26-43-34-17-12-30(13-18-34)37-9-5-4-8-36(37)28-6-2-1-3-7-28/h4-5,8-24,28H,1-3,6-7,25-26H2,(H,41,42)
InChIKeyVGOMMXOAJNEPMO-UHFFFAOYSA-N
XLogP9.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide (CID 141116079) is 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3ccccc3C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is VGOMMXOAJNEPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN2O2/c39-33-15-10-29(11-16-33)35-19-14-31(38(42)41-25-27-20-22-40-23-21-27)24-32(35)26-43-34-17-12-30(13-18-34)37-9-5-4-8-36(37)28-6-2-1-3-7-28/h4-5,8-24,28H,1-3,6-7,25-26H2,(H,41,42).
What are the key properties of 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide?
4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 587.16 g/mol, XLogP of 9.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[[4-(2-cyclohexylphenyl)phenoxy]methyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 141116079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).