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

C27H33Cl3N2O5 — CID 6688761

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

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6688761) has the molecular formula C27H33Cl3N2O5 and a molecular weight of 571.93 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-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]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6688761
• Molecular Formula: C27H33Cl3N2O5
• Molecular Weight: 571.93 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: COC[C@@H]1CCCN1C[C@@H]1O[C@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C27H33Cl3N2O5/c1-17-23(14-32-12-4-7-22(32)16-35-2)36-25(37-24(17)19-10-8-18(15-33)9-11-19)20-5-3-6-21(13-20)31-26(34)27(28,29)30/h3,5-6,8-11,13,17,22-25,33H,4,7,12,14-16H2,1-2H3,(H,31,34)/t17-,22+,23+,24?,25+/m1/s1
• InChIKey: FBSHFNUHYOOAFC-IXGURWKSSA-N
• XLogP: 5.39
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	5.39
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 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-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]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6688761) is 2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-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]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-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]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is COC[C@@H]1CCCN1C[C@@H]1O[C@H](c2cccc(NC(=O)C(Cl)(Cl)Cl)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is FBSHFNUHYOOAFC-IXGURWKSSA-N. The full InChI is InChI=1S/C27H33Cl3N2O5/c1-17-23(14-32-12-4-7-22(32)16-35-2)36-25(37-24(17)19-10-8-18(15-33)9-11-19)20-5-3-6-21(13-20)31-26(34)27(28,29)30/h3,5-6,8-11,13,17,22-25,33H,4,7,12,14-16H2,1-2H3,(H,31,34)/t17-,22+,23+,24?,25+/m1/s1.

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

2,2,2-trichloro-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 571.93 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6688761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).