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

C34H30Cl3N5O4S — CID 6702644

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

2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 6702644) has the molecular formula C34H30Cl3N5O4S and a molecular weight of 711.07 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 6702644
• Molecular Formula: C34H30Cl3N5O4S
• Molecular Weight: 711.07 g/mol
• Exact Mass: 709.11
• IUPAC Name: 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C34H30Cl3N5O4S/c35-34(36,37)32(44)38-19-26-6-4-5-9-29(26)23-14-16-25(17-15-23)31-45-28(18-30(46-31)24-12-10-22(20-43)11-13-24)21-47-33-39-40-41-42(33)27-7-2-1-3-8-27/h1-17,28,30-31,43H,18-21H2,(H,38,44)/t28-,30+,31+/m1/s1
• InChIKey: MUJIJCBJHFLUEX-LMERMFHRSA-N
• XLogP: 7.15
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.07
LogP ≤ 5	7.15
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 6702644) is 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1)C(Cl)(Cl)Cl.

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

The InChIKey is MUJIJCBJHFLUEX-LMERMFHRSA-N. The full InChI is InChI=1S/C34H30Cl3N5O4S/c35-34(36,37)32(44)38-19-26-6-4-5-9-29(26)23-14-16-25(17-15-23)31-45-28(18-30(46-31)24-12-10-22(20-43)11-13-24)21-47-33-39-40-41-42(33)27-7-2-1-3-8-27/h1-17,28,30-31,43H,18-21H2,(H,38,44)/t28-,30+,31+/m1/s1.

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

2,2,2-trichloro-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 711.07 g/mol, XLogP of 7.15, 10 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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 6702644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).