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

C22H16F3N3O4 — CID 71556801

IUPAC(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)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
InChIKeyOHLPNPPUDGBLLM-VQTJNVASSA-N
MW443.38 g/mol
LogP3.31
Rot. Bonds6

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

(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (PubChem CID 71556801) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
PubChem CID71556801
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name(2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)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
InChIKeyOHLPNPPUDGBLLM-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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Related Compounds

CID 118158995
CID 118158995
CID 56928208
CID 56928208
CID 56943277
CID 56943277
CID 56943279
CID 56943279
CID 56943280
CID 56943280
CID 56943306
CID 56943306
CID 56943307
CID 56943307
CID 56943308
CID 56943308
CID 56943390
CID 56943390
CID 56943392
CID 56943392
CID 56943393
CID 56943393
CID 57405899
CID 57405899

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The IUPAC name of (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (CID 71556801) is (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The canonical SMILES for (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is N#Cc1cc(Oc2ccc(-c3cccc([C@H](O)[C@@H](O)C(N)=O)n3)cc2)ccc1C(F)(F)F.
What is the InChIKey of (2R,3S)-3-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The InChIKey is OHLPNPPUDGBLLM-VQTJNVASSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)16-9-8-15(10-13(16)11-26)32-14-6-4-12(5-7-14)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-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
(2R,3S)-3-[6-[4-[3-cyano-4-(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-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 71556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).