(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C23H20Cl3F5N4O5 — CID 176882174

About (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 176882174) has the molecular formula C23H20Cl3F5N4O5 and a molecular weight of 633.78 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• PubChem CID: 176882174
• Molecular Formula: C23H20Cl3F5N4O5
• Molecular Weight: 633.78 g/mol
• Exact Mass: 632.04
• IUPAC Name: (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
• SMILES: COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(NC(=O)NC(=O)C(Cl)(Cl)Cl)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F
• InChI: InChI=1S/C23H20Cl3F5N4O5/c1-9-14(11-4-5-12(27)15(28)16(11)39-3)17(40-21(9,2)23(29,30)31)18(36)33-10-6-7-32-13(8-10)34-20(38)35-19(37)22(24,25)26/h4-9,14,17H,1-3H3,(H3,32,33,34,35,36,37,38)/t9-,14-,17+,21+/m1/s1
• InChIKey: NLLRGTGZPJAXAA-UFFDUGNRSA-N
• XLogP: 5.46
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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 (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The IUPAC name of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 176882174) is (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The canonical SMILES for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(NC(=O)NC(=O)C(Cl)(Cl)Cl)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1F.

What is the InChIKey of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

The InChIKey is NLLRGTGZPJAXAA-UFFDUGNRSA-N. The full InChI is InChI=1S/C23H20Cl3F5N4O5/c1-9-14(11-4-5-12(27)15(28)16(11)39-3)17(40-21(9,2)23(29,30)31)18(36)33-10-6-7-32-13(8-10)34-20(38)35-19(37)22(24,25)26/h4-9,14,17H,1-3H3,(H3,32,33,34,35,36,37,38)/t9-,14-,17+,21+/m1/s1.

What are the key properties of (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?

(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 633.78 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(2,2,2-trichloroacetyl)carbamoylamino]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 176882174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).