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

C26H31FN4O4 — CID 67276585

IUPACmethyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-14-18(23(32)34-4)9-12-22(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)/t20-/m1/s1
InChIKeyFOBRELRWRGCCPP-HXUWFJFHSA-N
MW482.56 g/mol
LogP4.50
Rot. Bonds5

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

methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate (PubChem CID 67276585) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
PubChem CID67276585
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Namemethyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-14-18(23(32)34-4)9-12-22(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)/t20-/m1/s1
InChIKeyFOBRELRWRGCCPP-HXUWFJFHSA-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

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

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 56653076
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
4-[Ethyl-[4-(3-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627023
Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Methyl Cis-4-[2-(Benzoylamino)-6-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-1-Yl]cyclohexanecarboxylate
CID 57345940
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate (CID 67276585) is methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)n2Cc1ccc(F)cc1.
What is the InChIKey of methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
The InChIKey is FOBRELRWRGCCPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-26(2,3)35-25(33)28-20-6-5-13-30(16-20)24-29-21-14-18(23(32)34-4)9-12-22(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)/t20-/m1/s1.
What are the key properties of methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate?
methyl 1-[(4-fluorophenyl)methyl]-2-[(3R)-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 1-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67276585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).