1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H21F6N3O3 — CID 87411880

IUPAC1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H21F6N3O3/c1-14(2)32-13-34(33-10-9-19(35)22(36)21(33)23(32)37)20(15-5-3-7-17(11-15)24(26,27)28)16-6-4-8-18(12-16)25(29,30)31/h3-12,14,20,36H,13H2,1-2H3
InChIKeyUGXYAYRTFPINHU-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.14
Rot. Bonds4

About 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 87411880) has the molecular formula C25H21F6N3O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID87411880
Molecular FormulaC25H21F6N3O3
Molecular Weight525.45 g/mol
Exact Mass525.15
IUPAC Name1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H21F6N3O3/c1-14(2)32-13-34(33-10-9-19(35)22(36)21(33)23(32)37)20(15-5-3-7-17(11-15)24(26,27)28)16-6-4-8-18(12-16)25(29,30)31/h3-12,14,20,36H,13H2,1-2H3
InChIKeyUGXYAYRTFPINHU-UHFFFAOYSA-N
XLogP5.14
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 87411880) is 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is UGXYAYRTFPINHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3/c1-14(2)32-13-34(33-10-9-19(35)22(36)21(33)23(32)37)20(15-5-3-7-17(11-15)24(26,27)28)16-6-4-8-18(12-16)25(29,30)31/h3-12,14,20,36H,13H2,1-2H3.
What are the key properties of 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 525.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(trifluoromethyl)phenyl]methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 87411880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).