3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

C34H33F3N6O4 — CID 11169708

IUPAC3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(C4CCOC4)nnc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H32N6O2.C2HF3O2/c39-32-33-27-8-4-5-9-28(27)38(32)26-14-17-37(18-15-26)20-22-10-12-24(13-11-22)29-30(23-6-2-1-3-7-23)35-36-31(34-29)25-16-19-40-21-25;3-2(4,5)1(6)7/h1-13,25-26H,14-21H2,(H,33,39);(H,6,7)
InChIKeyMZRLUUQQIJIJIE-UHFFFAOYSA-N
MW646.67 g/mol
LogP5.82
Rot. Bonds6

About 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11169708) has the molecular formula C34H33F3N6O4 and a molecular weight of 646.67 g/mol. Its IUPAC name is 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID11169708
Molecular FormulaC34H33F3N6O4
Molecular Weight646.67 g/mol
Exact Mass646.25
IUPAC Name3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(C4CCOC4)nnc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H32N6O2.C2HF3O2/c39-32-33-27-8-4-5-9-28(27)38(32)26-14-17-37(18-15-26)20-22-10-12-24(13-11-22)29-30(23-6-2-1-3-7-23)35-36-31(34-29)25-16-19-40-21-25;3-2(4,5)1(6)7/h1-13,25-26H,14-21H2,(H,33,39);(H,6,7)
InChIKeyMZRLUUQQIJIJIE-UHFFFAOYSA-N
XLogP5.82
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11273535
3-[1-[[4-(3-oxo-6-phenyl-2H-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58853495
3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11227585
3-[1-[[4-[5-(hydroxymethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10174542
3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
1-[3-amino-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2-pyridinyl]-3-methylurea
CID 142961669
3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
2-(methylamino)-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11237628
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127031186
2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11422142
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-4H-quinazoline-6-carboxylic acid
CID 69419544
3-[1-[2-(oxolan-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968472

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 11169708) is 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(C4CCOC4)nnc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MZRLUUQQIJIJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2.C2HF3O2/c39-32-33-27-8-4-5-9-28(27)38(32)26-14-17-37(18-15-26)20-22-10-12-24(13-11-22)29-30(23-6-2-1-3-7-23)35-36-31(34-29)25-16-19-40-21-25;3-2(4,5)1(6)7/h1-13,25-26H,14-21H2,(H,33,39);(H,6,7).
What are the key properties of 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 646.67 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).