N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide

C22H16Cl6N4O2S2 — CID 99670539

About N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide

N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide (PubChem CID 99670539) has the molecular formula C22H16Cl6N4O2S2 and a molecular weight of 645.25 g/mol. Its IUPAC name is N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
• PubChem CID: 99670539
• Molecular Formula: C22H16Cl6N4O2S2
• Molecular Weight: 645.25 g/mol
• Exact Mass: 641.88
• IUPAC Name: N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide
• SMILES: O=C(N[C@H](Sc1ccnc(S[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C22H16Cl6N4O2S2/c23-21(24,25)18(31-16(33)13-7-3-1-4-8-13)35-15-11-12-29-20(30-15)36-19(22(26,27)28)32-17(34)14-9-5-2-6-10-14/h1-12,18-19H,(H,31,33)(H,32,34)/t18-,19+/m1/s1
• InChIKey: UTBCSABVIOUSNQ-MOPGFXCFSA-N
• XLogP: 6.91
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide?

The IUPAC name of N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide (CID 99670539) is N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide is O=C(N[C@H](Sc1ccnc(S[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl)c1ccccc1.

What is the InChIKey of N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide?

The InChIKey is UTBCSABVIOUSNQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H16Cl6N4O2S2/c23-21(24,25)18(31-16(33)13-7-3-1-4-8-13)35-15-11-12-29-20(30-15)36-19(22(26,27)28)32-17(34)14-9-5-2-6-10-14/h1-12,18-19H,(H,31,33)(H,32,34)/t18-,19+/m1/s1.

What are the key properties of N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide?

N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide has a molecular weight of 645.25 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-[(1S)-1-benzamido-2,2,2-trichloroethyl]sulfanylpyrimidin-4-yl]sulfanyl-2,2,2-trichloroethyl]benzamide is sourced from PubChem (CID 99670539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).