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

C28H26Cl3N5O4S — CID 6685775

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

2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6685775) has the molecular formula C28H26Cl3N5O4S and a molecular weight of 634.97 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6685775
• Molecular Formula: C28H26Cl3N5O4S
• Molecular Weight: 634.97 g/mol
• Exact Mass: 633.08
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-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]1CSc1nnnn1-c1ccccc1
• InChI: InChI=1S/C28H26Cl3N5O4S/c1-17-23(16-41-27-33-34-35-36(27)22-8-3-2-4-9-22)39-25(40-24(17)19-12-10-18(15-37)11-13-19)20-6-5-7-21(14-20)32-26(38)28(29,30)31/h2-14,17,23-25,37H,15-16H2,1H3,(H,32,38)/t17-,23+,24?,25+/m0/s1
• InChIKey: OJEMKUIMDPSWKR-USFXIKCVSA-N
• XLogP: 6.05
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6685775) is 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-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]1CSc1nnnn1-c1ccccc1.

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

The InChIKey is OJEMKUIMDPSWKR-USFXIKCVSA-N. The full InChI is InChI=1S/C28H26Cl3N5O4S/c1-17-23(16-41-27-33-34-35-36(27)22-8-3-2-4-9-22)39-25(40-24(17)19-12-10-18(15-37)11-13-19)20-6-5-7-21(14-20)32-26(38)28(29,30)31/h2-14,17,23-25,37H,15-16H2,1H3,(H,32,38)/t17-,23+,24?,25+/m0/s1.

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

2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 634.97 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6685775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).