(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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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).