5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide

C28H33ClN4O4 — CID 25165547

About 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide

5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 25165547) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 25165547
• Molecular Formula: C28H33ClN4O4
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.22
• IUPAC Name: 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccccc3)C2)cn1
• InChI: InChI=1S/C28H33ClN4O4/c1-28(36,21-8-10-24(31-17-21)27(35)30-2)19-32-12-13-33(26(18-32)20-6-4-3-5-7-20)25-11-9-22(16-23(25)29)37-15-14-34/h3-11,16-17,26,34,36H,12-15,18-19H2,1-2H3,(H,30,35)/t26-,28+/m0/s1
• InChIKey: UEZMBARZMCQLOU-XTEPFMGCSA-N
• XLogP: 3.24
• TPSA: 98.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide (CID 25165547) is 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(OCCO)cc3Cl)[C@H](c3ccccc3)C2)cn1.

What is the InChIKey of 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is UEZMBARZMCQLOU-XTEPFMGCSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-28(36,21-8-10-24(31-17-21)27(35)30-2)19-32-12-13-33(26(18-32)20-6-4-3-5-7-20)25-11-9-22(16-23(25)29)37-15-14-34/h3-11,16-17,26,34,36H,12-15,18-19H2,1-2H3,(H,30,35)/t26-,28+/m0/s1.

What are the key properties of 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide?

5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 25165547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).