bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

C51H64F2N4O5 — CID 69173460

IUPACbis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)C1CN(CCCCN(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C
InChIInChI=1S/C51H64F2N4O5/c1-33-39(19-13-21-45(33)52)47-41(49(60)35-15-11-17-37(58)27-35)29-56(25-9-7-23-54(3)4)31-43(47)51(62)44-32-57(26-10-8-24-55(5)6)30-42(50(61)36-16-12-18-38(59)28-36)48(44)40-20-14-22-46(53)34(40)2/h11-22,27-28,41-44,47-48,58-59H,7-10,23-26,29-32H2,1-6H3
InChIKeyRYYQSTRREKKPOW-UHFFFAOYSA-N
MW851.09 g/mol
LogP7.97
Rot. Bonds18

About bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone

bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (PubChem CID 69173460) has the molecular formula C51H64F2N4O5 and a molecular weight of 851.09 g/mol. Its IUPAC name is bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Namebis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
PubChem CID69173460
Molecular FormulaC51H64F2N4O5
Molecular Weight851.09 g/mol
Exact Mass850.48
IUPAC Namebis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
SMILESCc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)C1CN(CCCCN(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C
InChIInChI=1S/C51H64F2N4O5/c1-33-39(19-13-21-45(33)52)47-41(49(60)35-15-11-17-37(58)27-35)29-56(25-9-7-23-54(3)4)31-43(47)51(62)44-32-57(26-10-8-24-55(5)6)30-42(50(61)36-16-12-18-38(59)28-36)48(44)40-20-14-22-46(53)34(40)2/h11-22,27-28,41-44,47-48,58-59H,7-10,23-26,29-32H2,1-6H3
InChIKeyRYYQSTRREKKPOW-UHFFFAOYSA-N
XLogP7.97
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.09
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The IUPAC name of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (CID 69173460) is bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CCCCN(C)C)CC1C(=O)C1CN(CCCCN(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C.
What is the InChIKey of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
The InChIKey is RYYQSTRREKKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64F2N4O5/c1-33-39(19-13-21-45(33)52)47-41(49(60)35-15-11-17-37(58)27-35)29-56(25-9-7-23-54(3)4)31-43(47)51(62)44-32-57(26-10-8-24-55(5)6)30-42(50(61)36-16-12-18-38(59)28-36)48(44)40-20-14-22-46(53)34(40)2/h11-22,27-28,41-44,47-48,58-59H,7-10,23-26,29-32H2,1-6H3.
What are the key properties of bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone has a molecular weight of 851.09 g/mol, XLogP of 7.97, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 69173460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).