6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide

C30H33Cl2N5O2 — CID 25165155

About 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide

6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide (PubChem CID 25165155) has the molecular formula C30H33Cl2N5O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide
• PubChem CID: 25165155
• Molecular Formula: C30H33Cl2N5O2
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.20
• IUPAC Name: 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1
• InChI: InChI=1S/C30H33Cl2N5O2/c1-4-36(5-2)29(38)23-9-13-28(34-18-23)30(3,39)20-35-14-15-37(26-12-6-21(17-33)16-25(26)32)27(19-35)22-7-10-24(31)11-8-22/h6-13,16,18,27,39H,4-5,14-15,19-20H2,1-3H3/t27-,30+/m0/s1
• InChIKey: ITYCJWBSZQDKCY-BHBYDHKZSA-N
• XLogP: 5.51
• TPSA: 83.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide?

The IUPAC name of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide (CID 25165155) is 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide?

The canonical SMILES for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide is CCN(CC)C(=O)c1ccc([C@](C)(O)CN2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)nc1.

What is the InChIKey of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide?

The InChIKey is ITYCJWBSZQDKCY-BHBYDHKZSA-N. The full InChI is InChI=1S/C30H33Cl2N5O2/c1-4-36(5-2)29(38)23-9-13-28(34-18-23)30(3,39)20-35-14-15-37(26-12-6-21(17-33)16-25(26)32)27(19-35)22-7-10-24(31)11-8-22/h6-13,16,18,27,39H,4-5,14-15,19-20H2,1-3H3/t27-,30+/m0/s1.

What are the key properties of 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide?

6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide has a molecular weight of 566.53 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-N,N-diethylpyridine-3-carboxamide is sourced from PubChem (CID 25165155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).