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

C30H34Cl3N5O4 — CID 6690738

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

2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6690738) has the molecular formula C30H34Cl3N5O4 and a molecular weight of 634.99 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6690738
• Molecular Formula: C30H34Cl3N5O4
• Molecular Weight: 634.99 g/mol
• Exact Mass: 633.17
• IUPAC Name: 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C30H34Cl3N5O4/c1-20-25(18-37-13-15-38(16-14-37)29-34-11-2-12-35-29)41-27(42-26(20)23-7-5-22(19-39)6-8-23)24-9-3-21(4-10-24)17-36-28(40)30(31,32)33/h2-12,20,25-27,39H,13-19H2,1H3,(H,36,40)/t20-,25+,26?,27+/m1/s1
• InChIKey: XSAIHZAMZXQSED-OXBDOULZSA-N
• XLogP: 4.57
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.99
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6690738) is 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CN1CCN(c2ncccn2)CC1.

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

The InChIKey is XSAIHZAMZXQSED-OXBDOULZSA-N. The full InChI is InChI=1S/C30H34Cl3N5O4/c1-20-25(18-37-13-15-38(16-14-37)29-34-11-2-12-35-29)41-27(42-26(20)23-7-5-22(19-39)6-8-23)24-9-3-21(4-10-24)17-36-28(40)30(31,32)33/h2-12,20,25-27,39H,13-19H2,1H3,(H,36,40)/t20-,25+,26?,27+/m1/s1.

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

2,2,2-trichloro-N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 634.99 g/mol, XLogP of 4.57, 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-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6690738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).