methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

C26H23F4N3O2 — CID 138633914

IUPACmethyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C26H23F4N3O2/c1-35-25(34)16-6-8-21-22(12-16)33-24(32-21)23(26(28,29)30)15-4-2-14(3-5-15)18-10-11-31-20-9-7-17(27)13-19(18)20/h6-15,23H,2-5H2,1H3,(H,32,33)/t14?,15?,23-/m1/s1
InChIKeyQCZXBNVUZHOCLY-CKBDLISKSA-N
MW485.48 g/mol
LogP6.66
Rot. Bonds4

About methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 138633914) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID138633914
Molecular FormulaC26H23F4N3O2
Molecular Weight485.48 g/mol
Exact Mass485.17
IUPAC Namemethyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C26H23F4N3O2/c1-35-25(34)16-6-8-21-22(12-16)33-24(32-21)23(26(28,29)30)15-4-2-14(3-5-15)18-10-11-31-20-9-7-17(27)13-19(18)20/h6-15,23H,2-5H2,1H3,(H,32,33)/t14?,15?,23-/m1/s1
InChIKeyQCZXBNVUZHOCLY-CKBDLISKSA-N
XLogP6.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate (CID 138633914) is methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@@H](C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1.
What is the InChIKey of methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is QCZXBNVUZHOCLY-CKBDLISKSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c1-35-25(34)16-6-8-21-22(12-16)33-24(32-21)23(26(28,29)30)15-4-2-14(3-5-15)18-10-11-31-20-9-7-17(27)13-19(18)20/h6-15,23H,2-5H2,1H3,(H,32,33)/t14?,15?,23-/m1/s1.
What are the key properties of methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 485.48 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138633914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).