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

C57H76F2N4O5 — CID 87723086

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

bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (PubChem CID 87723086) has the molecular formula C57H76F2N4O5 and a molecular weight of 935.25 g/mol. Its IUPAC name is bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
• PubChem CID: 87723086
• Molecular Formula: C57H76F2N4O5
• Molecular Weight: 935.25 g/mol
• Exact Mass: 934.58
• IUPAC Name: bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
• SMILES: Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CC[C@H](N(C)C)C(C)(C)C)CC1C(=O)C1CN(CC[C@H](N(C)C)C(C)(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C
• InChI: InChI=1S/C57H76F2N4O5/c1-35-41(21-15-23-47(35)58)51-43(53(66)37-17-13-19-39(64)29-37)31-62(27-25-49(60(9)10)56(3,4)5)33-45(51)55(68)46-34-63(28-26-50(61(11)12)57(6,7)8)32-44(54(67)38-18-14-20-40(65)30-38)52(46)42-22-16-24-48(59)36(42)2/h13-24,29-30,43-46,49-52,64-65H,25-28,31-34H2,1-12H3/t43?,44?,45?,46?,49-,50-,51?,52?/m0/s1
• InChIKey: GBLCBVVINDTVJF-OGPTWRFJSA-N
• XLogP: 10.02
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.25
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The IUPAC name of bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone (CID 87723086) is bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone.

What is the SMILES notation for bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The canonical SMILES for bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is Cc1c(F)cccc1C1C(C(=O)c2cccc(O)c2)CN(CC[C@H](N(C)C)C(C)(C)C)CC1C(=O)C1CN(CC[C@H](N(C)C)C(C)(C)C)CC(C(=O)c2cccc(O)c2)C1c1cccc(F)c1C.

What is the InChIKey of bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

The InChIKey is GBLCBVVINDTVJF-OGPTWRFJSA-N. The full InChI is InChI=1S/C57H76F2N4O5/c1-35-41(21-15-23-47(35)58)51-43(53(66)37-17-13-19-39(64)29-37)31-62(27-25-49(60(9)10)56(3,4)5)33-45(51)55(68)46-34-63(28-26-50(61(11)12)57(6,7)8)32-44(54(67)38-18-14-20-40(65)30-38)52(46)42-22-16-24-48(59)36(42)2/h13-24,29-30,43-46,49-52,64-65H,25-28,31-34H2,1-12H3/t43?,44?,45?,46?,49-,50-,51?,52?/m0/s1.

What are the key properties of bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone?

bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone has a molecular weight of 935.25 g/mol, XLogP of 10.02, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 87723086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).