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

C26H25F2N3O2 — CID 138664304

IUPACmethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-20(28)23(24(22)31-25)26(32)33-2)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-19(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1
InChIKeyVEQLGCQOBLNWBU-FHERZECASA-N
MW449.50 g/mol
LogP6.25
Rot. Bonds4

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

methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 138664304) 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-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
PubChem CID138664304
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Namemethyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12
InChIInChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-20(28)23(24(22)31-25)26(32)33-2)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-19(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1
InChIKeyVEQLGCQOBLNWBU-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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate (CID 138664304) is methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1c(F)ccc2[nH]c([C@@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc12.
What is the InChIKey of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is VEQLGCQOBLNWBU-FHERZECASA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-14(25-30-22-10-8-20(28)23(24(22)31-25)26(32)33-2)15-3-5-16(6-4-15)18-11-12-29-21-9-7-17(27)13-19(18)21/h7-16H,3-6H2,1-2H3,(H,30,31)/t14-,15?,16?/m0/s1.
What are the key properties of methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate?
methyl 5-fluoro-2-[(1S)-1-[4-(6-fluoroquinolin-4-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-4-yl)cyclohexyl]ethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 138664304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).