3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C26H25F3N4O3 — CID 169489899

IUPAC3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(34)31-13-10-25(36,11-14-31)16-32-17-30-33-12-2-5-22(33)24(32)35/h1-9,12,15,30,36H,10-11,13-14,16-17H2
InChIKeyMBLRQXKSAAOOPS-UHFFFAOYSA-N
MW498.51 g/mol
LogP3.80
Rot. Bonds4

About 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489899) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489899
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(34)31-13-10-25(36,11-14-31)16-32-17-30-33-12-2-5-22(33)24(32)35/h1-9,12,15,30,36H,10-11,13-14,16-17H2
InChIKeyMBLRQXKSAAOOPS-UHFFFAOYSA-N
XLogP3.80
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489899) is 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(O)(CN2CNn3cccc3C2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MBLRQXKSAAOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)21-8-6-18(7-9-21)19-3-1-4-20(15-19)23(34)31-13-10-25(36,11-14-31)16-32-17-30-33-12-2-5-22(33)24(32)35/h1-9,12,15,30,36H,10-11,13-14,16-17H2.
What are the key properties of 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 498.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).