N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide

C33H31ClFNO2 — CID 174436295

IUPACN-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide
SMILESCc1ccc(-c2ccc(Cl)cc2)c(CONC(=O)c2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H31ClFNO2/c1-22-11-17-28(24-12-15-27(34)16-13-24)26(19-22)21-38-36-33(37)25-14-18-31(32(35)20-25)30-10-6-5-9-29(30)23-7-3-2-4-8-23/h5-6,9-20,23H,2-4,7-8,21H2,1H3,(H,36,37)
InChIKeyFXGGSOJTQHXQAT-UHFFFAOYSA-N
MW528.07 g/mol
LogP9.03
Rot. Bonds7

About N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide

N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide (PubChem CID 174436295) has the molecular formula C33H31ClFNO2 and a molecular weight of 528.07 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide
PubChem CID174436295
Molecular FormulaC33H31ClFNO2
Molecular Weight528.07 g/mol
Exact Mass527.20
IUPAC NameN-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide
SMILESCc1ccc(-c2ccc(Cl)cc2)c(CONC(=O)c2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H31ClFNO2/c1-22-11-17-28(24-12-15-27(34)16-13-24)26(19-22)21-38-36-33(37)25-14-18-31(32(35)20-25)30-10-6-5-9-29(30)23-7-3-2-4-8-23/h5-6,9-20,23H,2-4,7-8,21H2,1H3,(H,36,37)
InChIKeyFXGGSOJTQHXQAT-UHFFFAOYSA-N
XLogP9.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide (CID 174436295) is N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide is Cc1ccc(-c2ccc(Cl)cc2)c(CONC(=O)c2ccc(-c3ccccc3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide?
The InChIKey is FXGGSOJTQHXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFNO2/c1-22-11-17-28(24-12-15-27(34)16-13-24)26(19-22)21-38-36-33(37)25-14-18-31(32(35)20-25)30-10-6-5-9-29(30)23-7-3-2-4-8-23/h5-6,9-20,23H,2-4,7-8,21H2,1H3,(H,36,37).
What are the key properties of N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide?
N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide has a molecular weight of 528.07 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]-4-(2-cyclohexylphenyl)-3-fluorobenzamide is sourced from PubChem (CID 174436295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).