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

C22H16F3N3O4 — CID 57405899

IUPACN-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1cc(Oc2ccc(-c3cccc(NC(=O)C(O)CO)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)17-9-8-16(10-14(17)11-26)32-15-6-4-13(5-7-15)18-2-1-3-20(27-18)28-21(31)19(30)12-29/h1-10,19,29-30H,12H2,(H,27,28,31)
InChIKeyMDUJFRCMDJOVTA-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.72
Rot. Bonds6

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

N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (PubChem CID 57405899) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound NameN-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
PubChem CID57405899
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC NameN-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide
SMILESN#Cc1cc(Oc2ccc(-c3cccc(NC(=O)C(O)CO)n3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)17-9-8-16(10-14(17)11-26)32-15-6-4-13(5-7-15)18-2-1-3-20(27-18)28-21(31)19(30)12-29/h1-10,19,29-30H,12H2,(H,27,28,31)
InChIKeyMDUJFRCMDJOVTA-UHFFFAOYSA-N
XLogP3.72
TPSA115.47 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 ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The IUPAC name of N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide (CID 57405899) is N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The canonical SMILES for N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is N#Cc1cc(Oc2ccc(-c3cccc(NC(=O)C(O)CO)n3)cc2)ccc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
The InChIKey is MDUJFRCMDJOVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)17-9-8-16(10-14(17)11-26)32-15-6-4-13(5-7-15)18-2-1-3-20(27-18)28-21(31)19(30)12-29/h1-10,19,29-30H,12H2,(H,27,28,31).
What are the key properties of N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide?
N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide has a molecular weight of 443.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[3-cyano-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 57405899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).