N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide

C31H38N4O2 — CID 57385933

IUPACN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H38N4O2/c36-31(25-7-11-27(12-8-25)35-18-2-17-32-35)33-26-9-5-23(6-10-26)13-19-34-20-14-24(15-21-34)28-3-1-4-30-29(28)16-22-37-30/h1-4,7-8,11-12,17-18,23-24,26H,5-6,9-10,13-16,19-22H2,(H,33,36)
InChIKeyJLRYOWKVNYLGFB-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.37
Rot. Bonds7

About N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide

N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide (PubChem CID 57385933) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide
PubChem CID57385933
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC NameN-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide
SMILESO=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C31H38N4O2/c36-31(25-7-11-27(12-8-25)35-18-2-17-32-35)33-26-9-5-23(6-10-26)13-19-34-20-14-24(15-21-34)28-3-1-4-30-29(28)16-22-37-30/h1-4,7-8,11-12,17-18,23-24,26H,5-6,9-10,13-16,19-22H2,(H,33,36)
InChIKeyJLRYOWKVNYLGFB-UHFFFAOYSA-N
XLogP5.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide (CID 57385933) is N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide is O=C(NC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is JLRYOWKVNYLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O2/c36-31(25-7-11-27(12-8-25)35-18-2-17-32-35)33-26-9-5-23(6-10-26)13-19-34-20-14-24(15-21-34)28-3-1-4-30-29(28)16-22-37-30/h1-4,7-8,11-12,17-18,23-24,26H,5-6,9-10,13-16,19-22H2,(H,33,36).
What are the key properties of N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide?
N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 498.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 57385933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).