4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide

C33H29ClFN3O2 — CID 141060824

IUPAC4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H29ClFN3O2/c34-24-13-10-21(11-14-24)27-16-12-22(32(36)39)18-23(27)20-40-26-15-17-28(29(35)19-26)33-37-30-8-4-5-9-31(30)38(33)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20H2,(H2,36,39)
InChIKeyPBYOFULVGJGHTM-UHFFFAOYSA-N
MW554.07 g/mol
LogP8.35
Rot. Bonds7

About 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide

4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide (PubChem CID 141060824) has the molecular formula C33H29ClFN3O2 and a molecular weight of 554.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
PubChem CID141060824
Molecular FormulaC33H29ClFN3O2
Molecular Weight554.07 g/mol
Exact Mass553.19
IUPAC Name4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1
InChIInChI=1S/C33H29ClFN3O2/c34-24-13-10-21(11-14-24)27-16-12-22(32(36)39)18-23(27)20-40-26-15-17-28(29(35)19-26)33-37-30-8-4-5-9-31(30)38(33)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20H2,(H2,36,39)
InChIKeyPBYOFULVGJGHTM-UHFFFAOYSA-N
XLogP8.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide?
The IUPAC name of 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide (CID 141060824) is 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide?
The canonical SMILES for 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide is NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4ccccc4n3C3CCCCC3)c(F)c2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide?
The InChIKey is PBYOFULVGJGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN3O2/c34-24-13-10-21(11-14-24)27-16-12-22(32(36)39)18-23(27)20-40-26-15-17-28(29(35)19-26)33-37-30-8-4-5-9-31(30)38(33)25-6-2-1-3-7-25/h4-5,8-19,25H,1-3,6-7,20H2,(H2,36,39).
What are the key properties of 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide?
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide has a molecular weight of 554.07 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide is sourced from PubChem (CID 141060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).