(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide

C21H18F3N3O5 — CID 172842411

IUPAC(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide
SMILESNC(=O)[C@@H](Oc1ccnc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(O)CO
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)31-14-5-1-12(2-6-14)20-26-10-9-17(27-20)32-18(19(25)30)16(29)11-28/h1-10,16,18,28-29H,11H2,(H2,25,30)/t16?,18-/m0/s1
InChIKeyWYVNNYJBVWEKLJ-DAFXYXGESA-N
MW449.39 g/mol
LogP2.54
Rot. Bonds8

About (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide

(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide (PubChem CID 172842411) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide.

Molecular Properties

Compound Name(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide
PubChem CID172842411
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide
SMILESNC(=O)[C@@H](Oc1ccnc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(O)CO
InChIInChI=1S/C21H18F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)31-14-5-1-12(2-6-14)20-26-10-9-17(27-20)32-18(19(25)30)16(29)11-28/h1-10,16,18,28-29H,11H2,(H2,25,30)/t16?,18-/m0/s1
InChIKeyWYVNNYJBVWEKLJ-DAFXYXGESA-N
XLogP2.54
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 85470230
6-propoxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90399213
6-(1-amino-3-oxopropan-2-yl)oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422631
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethanol
CID 141113158
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
(2S,3R)-2,3-dihydroxy-3-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]propanamide
CID 71553523
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943275
[(2S)-1-hydroxy-3-[3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl] carbamate
CID 175498901
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620
1,1,1-trifluoro-3-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylamino]propan-2-ol
CID 88932520

Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide?
The IUPAC name of (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide (CID 172842411) is (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide.
What is the SMILES notation for (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide?
The canonical SMILES for (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide is NC(=O)[C@@H](Oc1ccnc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1)C(O)CO.
What is the InChIKey of (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide?
The InChIKey is WYVNNYJBVWEKLJ-DAFXYXGESA-N. The full InChI is InChI=1S/C21H18F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)31-14-5-1-12(2-6-14)20-26-10-9-17(27-20)32-18(19(25)30)16(29)11-28/h1-10,16,18,28-29H,11H2,(H2,25,30)/t16?,18-/m0/s1.
What are the key properties of (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide?
(2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide has a molecular weight of 449.39 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dihydroxy-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]oxybutanamide is sourced from PubChem (CID 172842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).