[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate

C40H40ClFN6O2 — CID 73292385

IUPAC[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C40H40ClFN6O2/c41-31-11-8-12-32(42)30(31)25-47-35-15-6-4-13-33(35)45-40(47)46-23-19-29(20-24-46)39(49)50-26-37(27-17-21-43-22-18-27)48-36-16-7-5-14-34(36)44-38(48)28-9-2-1-3-10-28/h1-16,27,29,37,43H,17-26H2
InChIKeyJRWMGKBZYBCNSS-UHFFFAOYSA-N
MW691.25 g/mol
LogP7.89
Rot. Bonds9

About [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate

[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (PubChem CID 73292385) has the molecular formula C40H40ClFN6O2 and a molecular weight of 691.25 g/mol. Its IUPAC name is [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
PubChem CID73292385
Molecular FormulaC40H40ClFN6O2
Molecular Weight691.25 g/mol
Exact Mass690.29
IUPAC Name[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C40H40ClFN6O2/c41-31-11-8-12-32(42)30(31)25-47-35-15-6-4-13-33(35)45-40(47)46-23-19-29(20-24-46)39(49)50-26-37(27-17-21-43-22-18-27)48-36-16-7-5-14-34(36)44-38(48)28-9-2-1-3-10-28/h1-16,27,29,37,43H,17-26H2
InChIKeyJRWMGKBZYBCNSS-UHFFFAOYSA-N
XLogP7.89
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.25
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (CID 73292385) is [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is JRWMGKBZYBCNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClFN6O2/c41-31-11-8-12-32(42)30(31)25-47-35-15-6-4-13-33(35)45-40(47)46-23-19-29(20-24-46)39(49)50-26-37(27-17-21-43-22-18-27)48-36-16-7-5-14-34(36)44-38(48)28-9-2-1-3-10-28/h1-16,27,29,37,43H,17-26H2.
What are the key properties of [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 691.25 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 73292385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).