N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C20H23F3N6O3 — CID 126567178

IUPACN-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)N[C@@H]1COC[C@@H]1O
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)14-3-1-13(2-4-14)15-9-24-27-19(26-15)29-7-5-28(6-8-29)10-18(31)25-16-11-32-12-17(16)30/h1-4,9,16-17,30H,5-8,10-12H2,(H,25,31)/t16-,17+/m1/s1
InChIKeyINHZCCCOMUWRII-SJORKVTESA-N
MW452.44 g/mol
LogP0.56
Rot. Bonds5

About N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567178) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567178
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC NameN-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)N[C@@H]1COC[C@@H]1O
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)14-3-1-13(2-4-14)15-9-24-27-19(26-15)29-7-5-28(6-8-29)10-18(31)25-16-11-32-12-17(16)30/h1-4,9,16-17,30H,5-8,10-12H2,(H,25,31)/t16-,17+/m1/s1
InChIKeyINHZCCCOMUWRII-SJORKVTESA-N
XLogP0.56
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 126567178) is N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1)N[C@@H]1COC[C@@H]1O.
What is the InChIKey of N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is INHZCCCOMUWRII-SJORKVTESA-N. The full InChI is InChI=1S/C20H23F3N6O3/c21-20(22,23)14-3-1-13(2-4-14)15-9-24-27-19(26-15)29-7-5-28(6-8-29)10-18(31)25-16-11-32-12-17(16)30/h1-4,9,16-17,30H,5-8,10-12H2,(H,25,31)/t16-,17+/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 452.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 126567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).