(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide

C22H16F3N3O4 — CID 71555903

IUPAC(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1ccc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-10-15(9-6-13(16)11-26)32-14-7-4-12(5-8-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31/h1-10,19-20,29-30H,(H2,27,31)/t19-,20+/m0/s1
InChIKeyNURLHRNHBVZJDY-VQTJNVASSA-N
MW443.38 g/mol
LogP3.31
Rot. Bonds6

About (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide

(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (PubChem CID 71555903) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
PubChem CID71555903
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1ccc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-10-15(9-6-13(16)11-26)32-14-7-4-12(5-8-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31/h1-10,19-20,29-30H,(H2,27,31)/t19-,20+/m0/s1
InChIKeyNURLHRNHBVZJDY-VQTJNVASSA-N
XLogP3.31
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The IUPAC name of (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (CID 71555903) is (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The canonical SMILES for (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is N#Cc1ccc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The InChIKey is NURLHRNHBVZJDY-VQTJNVASSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)16-10-15(9-6-13(16)11-26)32-14-7-4-12(5-8-14)17-2-1-3-18(28-17)19(29)20(30)21(27)31/h1-10,19-20,29-30H,(H2,27,31)/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
(2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide has a molecular weight of 443.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[6-[4-[4-cyano-3-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 71555903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).