methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate

C26H31FN4O4 — CID 67276034

IUPACmethyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-12-9-18(23(32)34-4)14-22(21)31(24)15-17-7-10-19(27)11-8-17/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,28,33)
InChIKeyXCFJUBRZJSUJDJ-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.50
Rot. Bonds5

About methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate (PubChem CID 67276034) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
PubChem CID67276034
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-12-9-18(23(32)34-4)14-22(21)31(24)15-17-7-10-19(27)11-8-17/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,28,33)
InChIKeyXCFJUBRZJSUJDJ-UHFFFAOYSA-N
XLogP4.50
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate (CID 67276034) is methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(N3CCCC(NC(=O)OC(C)(C)C)C3)n(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The InChIKey is XCFJUBRZJSUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-12-9-18(23(32)34-4)14-22(21)31(24)15-17-7-10-19(27)11-8-17/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,28,33).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67276034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).