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

C21H24F5N3O3 — CID 166160524

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NCCc3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O3/c1-11-15(13-5-6-14(22)16(23)17(13)31-4)18(32-20(11,2)21(24,25)26)19(30)27-8-7-12-9-28-29(3)10-12/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,27,30)/t11-,15-,18+,20+/m0/s1
InChIKeyKOEIAPULCJRVBF-WCEPDNICSA-N
MW461.43 g/mol
LogP3.51
Rot. Bonds6

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

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160524) has the molecular formula C21H24F5N3O3 and a molecular weight of 461.43 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160524
Molecular FormulaC21H24F5N3O3
Molecular Weight461.43 g/mol
Exact Mass461.17
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)NCCc3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O3/c1-11-15(13-5-6-14(22)16(23)17(13)31-4)18(32-20(11,2)21(24,25)26)19(30)27-8-7-12-9-28-29(3)10-12/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,27,30)/t11-,15-,18+,20+/m0/s1
InChIKeyKOEIAPULCJRVBF-WCEPDNICSA-N
XLogP3.51
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-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)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160524) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)NCCc3cnn(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)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is KOEIAPULCJRVBF-WCEPDNICSA-N. The full InChI is InChI=1S/C21H24F5N3O3/c1-11-15(13-5-6-14(22)16(23)17(13)31-4)18(32-20(11,2)21(24,25)26)19(30)27-8-7-12-9-28-29(3)10-12/h5-6,9-11,15,18H,7-8H2,1-4H3,(H,27,30)/t11-,15-,18+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 461.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).