5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

C22H32ClF2N3O3 — CID 69173475

IUPAC5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(F)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H31F2N3O3.ClH/c1-22(7-3-17(4-8-22)30-12-11-29-2)26-9-5-16(6-10-26)27-19-14-15(23)13-18(24)20(19)25-21(27)28;/h13-14,16-17H,3-12H2,1-2H3,(H,25,28);1H
InChIKeyPDOZDCMKLSUVRX-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.03
Rot. Bonds6

About 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride

5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 69173475) has the molecular formula C22H32ClF2N3O3 and a molecular weight of 459.97 g/mol. Its IUPAC name is 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID69173475
Molecular FormulaC22H32ClF2N3O3
Molecular Weight459.97 g/mol
Exact Mass459.21
IUPAC Name5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCOCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(F)cc43)CC2)CC1.Cl
InChIInChI=1S/C22H31F2N3O3.ClH/c1-22(7-3-17(4-8-22)30-12-11-29-2)26-9-5-16(6-10-26)27-19-14-15(23)13-18(24)20(19)25-21(27)28;/h13-14,16-17H,3-12H2,1-2H3,(H,25,28);1H
InChIKeyPDOZDCMKLSUVRX-UHFFFAOYSA-N
XLogP4.03
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride (CID 69173475) is 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is COCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4c(F)cc(F)cc43)CC2)CC1.Cl.
What is the InChIKey of 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is PDOZDCMKLSUVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O3.ClH/c1-22(7-3-17(4-8-22)30-12-11-29-2)26-9-5-16(6-10-26)27-19-14-15(23)13-18(24)20(19)25-21(27)28;/h13-14,16-17H,3-12H2,1-2H3,(H,25,28);1H.
What are the key properties of 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride?
5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 69173475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).