(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H23F5N2O5 — CID 167212315

IUPAC(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc([C@H](O)[C@H](C)O)c2)ccc(F)c1F
InChIInChI=1S/C22H23F5N2O5/c1-10(30)17(31)15-8-11(6-7-28-15)29-20(32)19-13(9-21(2,34-19)22(25,26)27)12-4-5-14(23)16(24)18(12)33-3/h4-8,10,13,17,19,30-31H,9H2,1-3H3,(H,28,29,32)/t10-,13+,17+,19-,21-/m0/s1
InChIKeyPWSZFUCAAFRVSY-LQPGTHMJSA-N
MW490.43 g/mol
LogP3.61
Rot. Bonds6

About (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 167212315) has the molecular formula C22H23F5N2O5 and a molecular weight of 490.43 g/mol. Its IUPAC name is (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID167212315
Molecular FormulaC22H23F5N2O5
Molecular Weight490.43 g/mol
Exact Mass490.15
IUPAC Name(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc([C@H](O)[C@H](C)O)c2)ccc(F)c1F
InChIInChI=1S/C22H23F5N2O5/c1-10(30)17(31)15-8-11(6-7-28-15)29-20(32)19-13(9-21(2,34-19)22(25,26)27)12-4-5-14(23)16(24)18(12)33-3/h4-8,10,13,17,19,30-31H,9H2,1-3H3,(H,28,29,32)/t10-,13+,17+,19-,21-/m0/s1
InChIKeyPWSZFUCAAFRVSY-LQPGTHMJSA-N
XLogP3.61
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 167212315) is (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2C[C@@](C)(C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc([C@H](O)[C@H](C)O)c2)ccc(F)c1F.
What is the InChIKey of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is PWSZFUCAAFRVSY-LQPGTHMJSA-N. The full InChI is InChI=1S/C22H23F5N2O5/c1-10(30)17(31)15-8-11(6-7-28-15)29-20(32)19-13(9-21(2,34-19)22(25,26)27)12-4-5-14(23)16(24)18(12)33-3/h4-8,10,13,17,19,30-31H,9H2,1-3H3,(H,28,29,32)/t10-,13+,17+,19-,21-/m0/s1.
What are the key properties of (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S,2S)-1,2-dihydroxypropyl]-4-pyridinyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 167212315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).