2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone

About 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone

2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 87727181) has the molecular formula C34H40FN3O6 and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name	2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
PubChem CID	87727181
Molecular Formula	C34H40FN3O6
Molecular Weight	605.71 g/mol
Exact Mass	605.29
IUPAC Name	2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
SMILES	CN(C)CC=O.Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)CN(C)C)C[C@@H]1C(=O)c1cccc(O)c1
InChI	InChI=1S/C30H31FN2O5.C4H9NO/c1-18-23(11-6-12-26(18)31)28-24(29(37)19-7-4-9-21(34)13-19)15-33(27(36)17-32(2)3)16-25(28)30(38)20-8-5-10-22(35)14-20;1-5(2)3-4-6/h4-14,24-25,28,34-35H,15-17H2,1-3H3;4H,3H2,1-2H3/t24-,25-;/m0./s1
InChIKey	CGFVJVBDRIKSOB-DKIIUIKKSA-N
XLogP	3.78
TPSA	118.46 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone (CID 87727181) is 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone is CN(C)CC=O.Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)CN(C)C)C[C@@H]1C(=O)c1cccc(O)c1.

What is the InChIKey of 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?

The InChIKey is CGFVJVBDRIKSOB-DKIIUIKKSA-N. The full InChI is InChI=1S/C30H31FN2O5.C4H9NO/c1-18-23(11-6-12-26(18)31)28-24(29(37)19-7-4-9-21(34)13-19)15-33(27(36)17-32(2)3)16-25(28)30(38)20-8-5-10-22(35)14-20;1-5(2)3-4-6/h4-14,24-25,28,34-35H,15-17H2,1-3H3;4H,3H2,1-2H3/t24-,25-;/m0./s1.

What are the key properties of 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?

2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 605.71 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 87727181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).