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

C25H29FN4O4 — CID 67276382

IUPAC3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H29FN4O4/c1-25(2,3)34-24(33)27-19-5-4-12-29(15-19)23-28-20-11-8-17(22(31)32)13-21(20)30(23)14-16-6-9-18(26)10-7-16/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,33)(H,31,32)/t19-/m1/s1
InChIKeyIRASFDFOZIHKJQ-LJQANCHMSA-N
MW468.53 g/mol
LogP4.42
Rot. Bonds5

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

3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid (PubChem CID 67276382) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
PubChem CID67276382
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H29FN4O4/c1-25(2,3)34-24(33)27-19-5-4-12-29(15-19)23-28-20-11-8-17(22(31)32)13-21(20)30(23)14-16-6-9-18(26)10-7-16/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,33)(H,31,32)/t19-/m1/s1
InChIKeyIRASFDFOZIHKJQ-LJQANCHMSA-N
XLogP4.42
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid (CID 67276382) is 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The InChIKey is IRASFDFOZIHKJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-25(2,3)34-24(33)27-19-5-4-12-29(15-19)23-28-20-11-8-17(22(31)32)13-21(20)30(23)14-16-6-9-18(26)10-7-16/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,33)(H,31,32)/t19-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid has a molecular weight of 468.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67276382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).