2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C31H33Cl3N4O6 — CID 6692210

About 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6692210) has the molecular formula C31H33Cl3N4O6 and a molecular weight of 663.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6692210
• Molecular Formula: C31H33Cl3N4O6
• Molecular Weight: 663.99 g/mol
• Exact Mass: 662.15
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O[C@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C31H33Cl3N4O6/c1-20-27(18-36-13-15-37(16-14-36)25-9-11-26(12-10-25)38(41)42)43-29(44-28(20)22-7-5-21(19-39)6-8-22)23-3-2-4-24(17-23)35-30(40)31(32,33)34/h2-12,17,20,27-29,39H,13-16,18-19H2,1H3,(H,35,40)/t20-,27+,28?,29+/m1/s1
• InChIKey: GIWUFZXYNCESAT-SGUSPOALSA-N
• XLogP: 6.01
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6692210) is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)O[C@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is GIWUFZXYNCESAT-SGUSPOALSA-N. The full InChI is InChI=1S/C31H33Cl3N4O6/c1-20-27(18-36-13-15-37(16-14-36)25-9-11-26(12-10-25)38(41)42)43-29(44-28(20)22-7-5-21(19-39)6-8-22)23-3-2-4-24(17-23)35-30(40)31(32,33)34/h2-12,17,20,27-29,39H,13-16,18-19H2,1H3,(H,35,40)/t20-,27+,28?,29+/m1/s1.

What are the key properties of 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 663.99 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6692210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).