2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H41FN4O5 — CID 16729590

IUPAC2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIInChI=1S/C36H41FN4O5/c1-23(2)40(24(3)42)28-10-14-33(39-15-17-45-18-16-39)26(19-28)22-46-29-11-12-30(31(37)21-29)35-38-32-20-25(36(43)44)9-13-34(32)41(35)27-7-5-4-6-8-27/h9-14,19-21,23,27H,4-8,15-18,22H2,1-3H3,(H,43,44)
InChIKeyFPCOZRWDVAYAIQ-UHFFFAOYSA-N
MW628.75 g/mol
LogP7.22
Rot. Bonds9

About 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 16729590) has the molecular formula C36H41FN4O5 and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID16729590
Molecular FormulaC36H41FN4O5
Molecular Weight628.75 g/mol
Exact Mass628.31
IUPAC Name2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(=O)N(c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C
InChIInChI=1S/C36H41FN4O5/c1-23(2)40(24(3)42)28-10-14-33(39-15-17-45-18-16-39)26(19-28)22-46-29-11-12-30(31(37)21-29)35-38-32-20-25(36(43)44)9-13-34(32)41(35)27-7-5-4-6-8-27/h9-14,19-21,23,27H,4-8,15-18,22H2,1-3H3,(H,43,44)
InChIKeyFPCOZRWDVAYAIQ-UHFFFAOYSA-N
XLogP7.22
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 16729590) is 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(=O)N(c1ccc(N2CCOCC2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c1)C(C)C.
What is the InChIKey of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is FPCOZRWDVAYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN4O5/c1-23(2)40(24(3)42)28-10-14-33(39-15-17-45-18-16-39)26(19-28)22-46-29-11-12-30(31(37)21-29)35-38-32-20-25(36(43)44)9-13-34(32)41(35)27-7-5-4-6-8-27/h9-14,19-21,23,27H,4-8,15-18,22H2,1-3H3,(H,43,44).
What are the key properties of 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 628.75 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[acetyl(propan-2-yl)amino]-2-morpholin-4-ylphenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 16729590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).