methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate

C26H25F2N3O2 — CID 155176515

IUPACmethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1
InChIKeyZYUBUKZSOWKMNF-FHERZECASA-N
MW449.50 g/mol
LogP6.25
Rot. Bonds4

About methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate

methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 155176515) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
PubChem CID155176515
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Namemethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1
InChIKeyZYUBUKZSOWKMNF-FHERZECASA-N
XLogP6.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate 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 methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (CID 155176515) is methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4c(F)ccc5ncccc45)CC3)nc12.
What is the InChIKey of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is ZYUBUKZSOWKMNF-FHERZECASA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-14(25-30-21-12-10-19(28)23(24(21)31-25)26(32)33-2)15-5-7-16(8-6-15)22-17-4-3-13-29-20(17)11-9-18(22)27/h3-4,9-16H,5-8H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1.
What are the key properties of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-5-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 155176515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).