2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C31H39Cl3N2O4 — CID 4546910

About 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 4546910) has the molecular formula C31H39Cl3N2O4 and a molecular weight of 610.02 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 4546910
• Molecular Formula: C31H39Cl3N2O4
• Molecular Weight: 610.02 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H39Cl3N2O4/c1-19-25(15-36-18-30(4)14-24(36)13-29(2,3)17-30)39-27(40-26(19)21-10-8-20(16-37)9-11-21)22-6-5-7-23(12-22)35-28(38)31(32,33)34/h5-12,19,24-27,37H,13-18H2,1-4H3,(H,35,38)
• InChIKey: FNQOOOXXSBBGOR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 4546910) is 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC1C(CN2CC3(C)CC2CC(C)(C)C3)OC(c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is FNQOOOXXSBBGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl3N2O4/c1-19-25(15-36-18-30(4)14-24(36)13-29(2,3)17-30)39-27(40-26(19)21-10-8-20(16-37)9-11-21)22-6-5-7-23(12-22)35-28(38)31(32,33)34/h5-12,19,24-27,37H,13-18H2,1-4H3,(H,35,38).

What are the key properties of 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 610.02 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 4546910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).