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

C41H41ClFN5O2 — CID 73292383

IUPAC[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C41H41ClFN5O2/c42-32-16-11-17-33(43)31(32)26-47-36-20-9-7-18-34(36)45-41(47)46-24-22-30(23-25-46)40(49)50-27-38(28-12-3-1-4-13-28)48-37-21-10-8-19-35(37)44-39(48)29-14-5-2-6-15-29/h2,5-11,14-21,28,30,38H,1,3-4,12-13,22-27H2
InChIKeyYKSWAAHSHPVWLU-UHFFFAOYSA-N
MW690.26 g/mol
LogP9.48
Rot. Bonds9

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

[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (PubChem CID 73292383) has the molecular formula C41H41ClFN5O2 and a molecular weight of 690.26 g/mol. Its IUPAC name is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
PubChem CID73292383
Molecular FormulaC41H41ClFN5O2
Molecular Weight690.26 g/mol
Exact Mass689.29
IUPAC Name[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate
SMILESO=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C41H41ClFN5O2/c42-32-16-11-17-33(43)31(32)26-47-36-20-9-7-18-34(36)45-41(47)46-24-22-30(23-25-46)40(49)50-27-38(28-12-3-1-4-13-28)48-37-21-10-8-19-35(37)44-39(48)29-14-5-2-6-15-29/h2,5-11,14-21,28,30,38H,1,3-4,12-13,22-27H2
InChIKeyYKSWAAHSHPVWLU-UHFFFAOYSA-N
XLogP9.48
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.26
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate (CID 73292383) is [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
The InChIKey is YKSWAAHSHPVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN5O2/c42-32-16-11-17-33(43)31(32)26-47-36-20-9-7-18-34(36)45-41(47)46-24-22-30(23-25-46)40(49)50-27-38(28-12-3-1-4-13-28)48-37-21-10-8-19-35(37)44-39(48)29-14-5-2-6-15-29/h2,5-11,14-21,28,30,38H,1,3-4,12-13,22-27H2.
What are the key properties of [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate?
[2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate has a molecular weight of 690.26 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-(2-phenylbenzimidazol-1-yl)ethyl] 1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 73292383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).