(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol

C25H25F5N6O+2 — CID 86580129

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F5N6O/c1-16(24(37,13-36-15-31-14-32-36)20-7-6-19(26)10-21(20)27)34-8-9-35-11-22(33-23(35)12-34)17-2-4-18(5-3-17)25(28,29)30/h2-7,10-11,14-16,37H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1
InChIKeyWLWPPKSLVGUSSS-VOIUYBSRSA-P
MW520.51 g/mol
LogP3.07
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol (PubChem CID 86580129) has the molecular formula C25H25F5N6O+2 and a molecular weight of 520.51 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
PubChem CID86580129
Molecular FormulaC25H25F5N6O+2
Molecular Weight520.51 g/mol
Exact Mass520.20
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
SMILESC[C@@H](N1CC[n+]2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C25H23F5N6O/c1-16(24(37,13-36-15-31-14-32-36)20-7-6-19(26)10-21(20)27)34-8-9-35-11-22(33-23(35)12-34)17-2-4-18(5-3-17)25(28,29)30/h2-7,10-11,14-16,37H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1
InChIKeyWLWPPKSLVGUSSS-VOIUYBSRSA-P
XLogP3.07
TPSA75.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol (CID 86580129) is (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol is C[C@@H](N1CC[n+]2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
The InChIKey is WLWPPKSLVGUSSS-VOIUYBSRSA-P. The full InChI is InChI=1S/C25H23F5N6O/c1-16(24(37,13-36-15-31-14-32-36)20-7-6-19(26)10-21(20)27)34-8-9-35-11-22(33-23(35)12-34)17-2-4-18(5-3-17)25(28,29)30/h2-7,10-11,14-16,37H,8-9,12-13H2,1H3/p+2/t16-,24-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol has a molecular weight of 520.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol is sourced from PubChem (CID 86580129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).