(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

C22H25F3N2O4 — CID 170395777

IUPAC(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)OC(C)(C)[C@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H25F3N2O4/c1-11-16(14-7-8-15(23)17(20(24)25)18(14)30-4)19(31-22(11,2)3)21(29)27-12-5-6-13(10-28)26-9-12/h5-9,11,16,19-20,28H,10H2,1-4H3,(H,27,29)/t11-,16-,19+/m0/s1
InChIKeyLYMSRBFMGGHIEU-WQFAYQGZSA-N
MW438.45 g/mol
LogP4.20
Rot. Bonds6

About (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide

(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (PubChem CID 170395777) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
PubChem CID170395777
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)OC(C)(C)[C@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H25F3N2O4/c1-11-16(14-7-8-15(23)17(20(24)25)18(14)30-4)19(31-22(11,2)3)21(29)27-12-5-6-13(10-28)26-9-12/h5-9,11,16,19-20,28H,10H2,1-4H3,(H,27,29)/t11-,16-,19+/m0/s1
InChIKeyLYMSRBFMGGHIEU-WQFAYQGZSA-N
XLogP4.20
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide (CID 170395777) is (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccc(CO)nc3)OC(C)(C)[C@H]2C)ccc(F)c1C(F)F.
What is the InChIKey of (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
The InChIKey is LYMSRBFMGGHIEU-WQFAYQGZSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-11-16(14-7-8-15(23)17(20(24)25)18(14)30-4)19(31-22(11,2)3)21(29)27-12-5-6-13(10-28)26-9-12/h5-9,11,16,19-20,28H,10H2,1-4H3,(H,27,29)/t11-,16-,19+/m0/s1.
What are the key properties of (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide?
(2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-N-[6-(hydroxymethyl)-3-pyridinyl]-4,5,5-trimethyloxolane-2-carboxamide is sourced from PubChem (CID 170395777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).