(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H21F4IN2O3 — CID 166158888

IUPAC(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1c([C@@H]2[C@@H](C(=O)Nc3ccc(CO)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1I
InChIInChI=1S/C21H21F4IN2O3/c1-10-14(6-7-15(22)17(10)26)16-11(2)20(3,21(23,24)25)31-18(16)19(30)28-12-4-5-13(9-29)27-8-12/h4-8,11,16,18,29H,9H2,1-3H3,(H,28,30)/t11-,16-,18+,20+/m1/s1
InChIKeyXZFUFKFKDMKFAF-MIPSAZJMSA-N
MW552.31 g/mol
LogP4.70
Rot. Bonds4

About (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166158888) has the molecular formula C21H21F4IN2O3 and a molecular weight of 552.31 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166158888
Molecular FormulaC21H21F4IN2O3
Molecular Weight552.31 g/mol
Exact Mass552.05
IUPAC Name(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCc1c([C@@H]2[C@@H](C(=O)Nc3ccc(CO)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1I
InChIInChI=1S/C21H21F4IN2O3/c1-10-14(6-7-15(22)17(10)26)16-11(2)20(3,21(23,24)25)31-18(16)19(30)28-12-4-5-13(9-29)27-8-12/h4-8,11,16,18,29H,9H2,1-3H3,(H,28,30)/t11-,16-,18+,20+/m1/s1
InChIKeyXZFUFKFKDMKFAF-MIPSAZJMSA-N
XLogP4.70
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.31
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166158888) is (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is Cc1c([C@@H]2[C@@H](C(=O)Nc3ccc(CO)nc3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1I.
What is the InChIKey of (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is XZFUFKFKDMKFAF-MIPSAZJMSA-N. The full InChI is InChI=1S/C21H21F4IN2O3/c1-10-14(6-7-15(22)17(10)26)16-11(2)20(3,21(23,24)25)31-18(16)19(30)28-12-4-5-13(9-29)27-8-12/h4-8,11,16,18,29H,9H2,1-3H3,(H,28,30)/t11-,16-,18+,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 552.31 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-(4-fluoro-3-iodo-2-methylphenyl)-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166158888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).