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

C40H34N6O — CID 11273535

IUPAC3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nnc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C40H34N6O/c47-40-41-35-13-7-8-14-36(35)46(40)34-23-25-45(26-24-34)27-28-15-17-32(18-16-28)37-38(31-11-5-2-6-12-31)43-44-39(42-37)33-21-19-30(20-22-33)29-9-3-1-4-10-29/h1-22,34H,23-27H2,(H,41,47)
InChIKeyHBKLPKYDJHVVGV-UHFFFAOYSA-N
MW614.75 g/mol
LogP8.02
Rot. Bonds7

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

3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11273535) has the molecular formula C40H34N6O and a molecular weight of 614.75 g/mol. Its IUPAC name is 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID11273535
Molecular FormulaC40H34N6O
Molecular Weight614.75 g/mol
Exact Mass614.28
IUPAC Name3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nnc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C40H34N6O/c47-40-41-35-13-7-8-14-36(35)46(40)34-23-25-45(26-24-34)27-28-15-17-32(18-16-28)37-38(31-11-5-2-6-12-31)43-44-39(42-37)33-21-19-30(20-22-33)29-9-3-1-4-10-29/h1-22,34H,23-27H2,(H,41,47)
InChIKeyHBKLPKYDJHVVGV-UHFFFAOYSA-N
XLogP8.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
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-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
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
2-(methylamino)-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11237628
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
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
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
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932
3-[1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126769361

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 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) is 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nnc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HBKLPKYDJHVVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N6O/c47-40-41-35-13-7-8-14-36(35)46(40)34-23-25-45(26-24-34)27-28-15-17-32(18-16-28)37-38(31-11-5-2-6-12-31)43-44-39(42-37)33-21-19-30(20-22-33)29-9-3-1-4-10-29/h1-22,34H,23-27H2,(H,41,47).
What are the key properties of 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 614.75 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11273535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).