(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H24F5N3O4 — CID 166160373

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NC[C@@H](O)c3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)32-4)18(33-20(10,2)21(24,25)26)19(31)27-8-14(30)11-7-28-29(3)9-11/h5-7,9-10,14-15,18,30H,8H2,1-4H3,(H,27,31)/t10-,14+,15-,18+,20+/m0/s1
InChIKeyBCEUCLMDMHIAOR-BCEQSFGGSA-N
MW477.43 g/mol
LogP3.00
Rot. Bonds6

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160373) has the molecular formula C21H24F5N3O4 and a molecular weight of 477.43 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160373
Molecular FormulaC21H24F5N3O4
Molecular Weight477.43 g/mol
Exact Mass477.17
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NC[C@@H](O)c3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)32-4)18(33-20(10,2)21(24,25)26)19(31)27-8-14(30)11-7-28-29(3)9-11/h5-7,9-10,14-15,18,30H,8H2,1-4H3,(H,27,31)/t10-,14+,15-,18+,20+/m0/s1
InChIKeyBCEUCLMDMHIAOR-BCEQSFGGSA-N
XLogP3.00
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160373) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)NC[C@@H](O)c3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is BCEUCLMDMHIAOR-BCEQSFGGSA-N. The full InChI is InChI=1S/C21H24F5N3O4/c1-10-15(12-5-6-13(22)16(23)17(12)32-4)18(33-20(10,2)21(24,25)26)19(31)27-8-14(30)11-7-28-29(3)9-11/h5-7,9-10,14-15,18,30H,8H2,1-4H3,(H,27,31)/t10-,14+,15-,18+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 477.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).