1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

C27H29N3O3 — CID 159750912

About 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone

1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (PubChem CID 159750912) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
• PubChem CID: 159750912
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
• SMILES: C[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1C(=O)c1cccc(-c2cccnc2)c1
• InChI: InChI=1S/C27H29N3O3/c1-19-15-29(17-21-8-10-22(11-9-21)26(32)18-31)16-20(2)30(19)27(33)24-6-3-5-23(13-24)25-7-4-12-28-14-25/h3-14,19-20,31H,15-18H2,1-2H3/t19-,20+
• InChIKey: NDQGQWSQRDFHNV-BGYRXZFFSA-N
• XLogP: 3.66
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone (CID 159750912) is 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is C[C@@H]1CN(Cc2ccc(C(=O)CO)cc2)C[C@H](C)N1C(=O)c1cccc(-c2cccnc2)c1.

What is the InChIKey of 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?

The InChIKey is NDQGQWSQRDFHNV-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-15-29(17-21-8-10-22(11-9-21)26(32)18-31)16-20(2)30(19)27(33)24-6-3-5-23(13-24)25-7-4-12-28-14-25/h3-14,19-20,31H,15-18H2,1-2H3/t19-,20+.

What are the key properties of 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone?

1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone has a molecular weight of 443.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 159750912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).