4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide

C30H36F2N4O2 — CID 74958327

IUPAC4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCC(F)(F)CC3)cc2)c2ccccc21
InChIInChI=1S/C30H36F2N4O2/c31-30(32)9-11-34(12-10-30)23-5-7-24(8-6-23)35-13-14-36(26-4-2-1-3-25(26)35)28(37)33-27-21-15-20-16-22(27)19-29(38,17-20)18-21/h1-8,20-22,27,38H,9-19H2,(H,33,37)
InChIKeyVYOBIJUUSCEVCY-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.53
Rot. Bonds3

About 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide

4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 74958327) has the molecular formula C30H36F2N4O2 and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID74958327
Molecular FormulaC30H36F2N4O2
Molecular Weight522.64 g/mol
Exact Mass522.28
IUPAC Name4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCC(F)(F)CC3)cc2)c2ccccc21
InChIInChI=1S/C30H36F2N4O2/c31-30(32)9-11-34(12-10-30)23-5-7-24(8-6-23)35-13-14-36(26-4-2-1-3-25(26)35)28(37)33-27-21-15-20-16-22(27)19-29(38,17-20)18-21/h1-8,20-22,27,38H,9-19H2,(H,33,37)
InChIKeyVYOBIJUUSCEVCY-UHFFFAOYSA-N
XLogP5.53
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide (CID 74958327) is 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCC(F)(F)CC3)cc2)c2ccccc21.
What is the InChIKey of 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is VYOBIJUUSCEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O2/c31-30(32)9-11-34(12-10-30)23-5-7-24(8-6-23)35-13-14-36(26-4-2-1-3-25(26)35)28(37)33-27-21-15-20-16-22(27)19-29(38,17-20)18-21/h1-8,20-22,27,38H,9-19H2,(H,33,37).
What are the key properties of 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide?
4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-difluoropiperidin-1-yl)phenyl]-N-(5-hydroxy-2-adamantyl)-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 74958327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).