4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide

C33H38N4O4 — CID 139347331

IUPAC4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3C#N)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O4/c1-23(2)35(4)32(40)29-21-37(31(39)19-28(29)27-13-9-8-12-26(27)20-34)22-33(41)14-16-36(17-15-33)30(38)18-24(3)25-10-6-5-7-11-25/h5-13,19,21,23-24,41H,14-18,22H2,1-4H3
InChIKeyYBFCXWPCJOQDFE-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.41
Rot. Bonds8

About 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide

4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 139347331) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide
PubChem CID139347331
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3C#N)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O4/c1-23(2)35(4)32(40)29-21-37(31(39)19-28(29)27-13-9-8-12-26(27)20-34)22-33(41)14-16-36(17-15-33)30(38)18-24(3)25-10-6-5-7-11-25/h5-13,19,21,23-24,41H,14-18,22H2,1-4H3
InChIKeyYBFCXWPCJOQDFE-UHFFFAOYSA-N
XLogP4.41
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide (CID 139347331) is 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide is CC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C(C)C)c(-c3ccccc3C#N)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is YBFCXWPCJOQDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-23(2)35(4)32(40)29-21-37(31(39)19-28(29)27-13-9-8-12-26(27)20-34)22-33(41)14-16-36(17-15-33)30(38)18-24(3)25-10-6-5-7-11-25/h5-13,19,21,23-24,41H,14-18,22H2,1-4H3.
What are the key properties of 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide?
4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-N-methyl-6-oxo-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 139347331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).