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

C21H24F5N3O3 — CID 166160161

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)N[C@H](C)c3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O3/c1-10-15(13-6-7-14(22)16(23)17(13)31-5)18(32-20(10,3)21(24,25)26)19(30)28-11(2)12-8-27-29(4)9-12/h6-11,15,18H,1-5H3,(H,28,30)/t10-,11+,15-,18+,20+/m0/s1
InChIKeyZLWUKNFWFNLBAA-AGCSXCOSSA-N
MW461.43 g/mol
LogP4.02
Rot. Bonds5

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

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166160161) 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-[(1R)-1-(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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166160161
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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)N[C@H](C)c3cnn(C)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H24F5N3O3/c1-10-15(13-6-7-14(22)16(23)17(13)31-5)18(32-20(10,3)21(24,25)26)19(30)28-11(2)12-8-27-29(4)9-12/h6-11,15,18H,1-5H3,(H,28,30)/t10-,11+,15-,18+,20+/m0/s1
InChIKeyZLWUKNFWFNLBAA-AGCSXCOSSA-N
XLogP4.02
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1R)-1-(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-[(1R)-1-(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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166160161) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1R)-1-(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-[(1R)-1-(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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)N[C@H](C)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)-4,5-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is ZLWUKNFWFNLBAA-AGCSXCOSSA-N. The full InChI is InChI=1S/C21H24F5N3O3/c1-10-15(13-6-7-14(22)16(23)17(13)31-5)18(32-20(10,3)21(24,25)26)19(30)28-11(2)12-8-27-29(4)9-12/h6-11,15,18H,1-5H3,(H,28,30)/t10-,11+,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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 461.43 g/mol, XLogP of 4.02, 5 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-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166160161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).