N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide

C38H40Cl3N3O4 — CID 6702512

About N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide

N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (PubChem CID 6702512) has the molecular formula C38H40Cl3N3O4 and a molecular weight of 709.11 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• PubChem CID: 6702512
• Molecular Formula: C38H40Cl3N3O4
• Molecular Weight: 709.11 g/mol
• Exact Mass: 707.21
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide
• SMILES: O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCN(Cc5ccccc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C38H40Cl3N3O4/c39-38(40,41)37(46)42-23-29-7-4-8-33(21-29)30-13-15-32(16-14-30)36-47-34(22-35(48-36)31-11-9-28(26-45)10-12-31)25-44-19-17-43(18-20-44)24-27-5-2-1-3-6-27/h1-16,21,34-36,45H,17-20,22-26H2,(H,42,46)/t34-,35+,36+/m1/s1
• InChIKey: GKTKEGPGHRDYFZ-SBPNQFBHSA-N
• XLogP: 7.20
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.11
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide (CID 6702512) is N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is O=C(NCc1cccc(-c2ccc([C@H]3O[C@@H](CN4CCN(Cc5ccccc5)CC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1)C(Cl)(Cl)Cl.

What is the InChIKey of N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

The InChIKey is GKTKEGPGHRDYFZ-SBPNQFBHSA-N. The full InChI is InChI=1S/C38H40Cl3N3O4/c39-38(40,41)37(46)42-23-29-7-4-8-33(21-29)30-13-15-32(16-14-30)36-47-34(22-35(48-36)31-11-9-28(26-45)10-12-31)25-44-19-17-43(18-20-44)24-27-5-2-1-3-6-27/h1-16,21,34-36,45H,17-20,22-26H2,(H,42,46)/t34-,35+,36+/m1/s1.

What are the key properties of N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide?

N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide has a molecular weight of 709.11 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6702512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).