ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C27H27ClFN3O2 — CID 138664309

IUPACethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32)
InChIKeyFFYVBJQWTIVIDE-UHFFFAOYSA-N
MW479.98 g/mol
LogP7.16
Rot. Bonds5

About ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138664309) has the molecular formula C27H27ClFN3O2 and a molecular weight of 479.98 g/mol. Its IUPAC name is ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID138664309
Molecular FormulaC27H27ClFN3O2
Molecular Weight479.98 g/mol
Exact Mass479.18
IUPAC Nameethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1
InChIInChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32)
InChIKeyFFYVBJQWTIVIDE-UHFFFAOYSA-N
XLogP7.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.98
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138664309) is ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1cc(Cl)c2nc(C(C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.
What is the InChIKey of ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is FFYVBJQWTIVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2/c1-3-34-27(33)18-12-22(28)25-24(13-18)31-26(32-25)15(2)16-4-6-17(7-5-16)20-10-11-30-23-9-8-19(29)14-21(20)23/h8-17H,3-7H2,1-2H3,(H,31,32).
What are the key properties of ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 479.98 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).