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

C20H23F3N6O3 — CID 126567177

IUPAC2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESNC(=O)C([C@H]1COC[C@H]1O)N1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)13-3-1-12(2-4-13)15-9-25-27-19(26-15)29-7-5-28(6-8-29)17(18(24)31)14-10-32-11-16(14)30/h1-4,9,14,16-17,30H,5-8,10-11H2,(H2,24,31)/t14-,16+,17?/m0/s1
InChIKeyZOCVZHUKRCXDAS-NOYLFRNESA-N
MW452.44 g/mol
LogP0.54
Rot. Bonds5

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

2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567177) has the molecular formula C20H23F3N6O3 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567177
Molecular FormulaC20H23F3N6O3
Molecular Weight452.44 g/mol
Exact Mass452.18
IUPAC Name2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESNC(=O)C([C@H]1COC[C@H]1O)N1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C20H23F3N6O3/c21-20(22,23)13-3-1-12(2-4-13)15-9-25-27-19(26-15)29-7-5-28(6-8-29)17(18(24)31)14-10-32-11-16(14)30/h1-4,9,14,16-17,30H,5-8,10-11H2,(H2,24,31)/t14-,16+,17?/m0/s1
InChIKeyZOCVZHUKRCXDAS-NOYLFRNESA-N
XLogP0.54
TPSA117.70 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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 126567177) is 2-[(3S,4S)-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 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is NC(=O)C([C@H]1COC[C@H]1O)N1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is ZOCVZHUKRCXDAS-NOYLFRNESA-N. The full InChI is InChI=1S/C20H23F3N6O3/c21-20(22,23)13-3-1-12(2-4-13)15-9-25-27-19(26-15)29-7-5-28(6-8-29)17(18(24)31)14-10-32-11-16(14)30/h1-4,9,14,16-17,30H,5-8,10-11H2,(H2,24,31)/t14-,16+,17?/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxyoxolan-3-yl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
2-[(3S,4S)-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 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-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 126567177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).