3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole

C33H31N7 — CID 67109728

IUPAC3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole
SMILESc1ccc(-c2nnc(-c3ccncc3)nc2-c2ccc(CN3CCC(N4CNc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H31N7/c1-2-6-25(7-3-1)32-31(36-33(38-37-32)27-14-18-34-19-15-27)26-12-10-24(11-13-26)22-39-20-16-28(17-21-39)40-23-35-29-8-4-5-9-30(29)40/h1-15,18-19,28,35H,16-17,20-23H2
InChIKeyFPNMVKOIIAIFDL-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.12
Rot. Bonds6

About 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole

3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole (PubChem CID 67109728) has the molecular formula C33H31N7 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole
PubChem CID67109728
Molecular FormulaC33H31N7
Molecular Weight525.66 g/mol
Exact Mass525.26
IUPAC Name3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole
SMILESc1ccc(-c2nnc(-c3ccncc3)nc2-c2ccc(CN3CCC(N4CNc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H31N7/c1-2-6-25(7-3-1)32-31(36-33(38-37-32)27-14-18-34-19-15-27)26-12-10-24(11-13-26)22-39-20-16-28(17-21-39)40-23-35-29-8-4-5-9-30(29)40/h1-15,18-19,28,35H,16-17,20-23H2
InChIKeyFPNMVKOIIAIFDL-UHFFFAOYSA-N
XLogP6.12
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole 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-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11227585
5-phenyl-6-[4-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 25187018
3-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]phenyl]-5,6-diphenyl-1,2,4-triazine;methane
CID 158126148
5-(4-chlorophenyl)-3,6-diphenyl-1,2,4-triazine
CID 134997336
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95849667
3-[1-[[4-(5,6-dimethyl-3-phenylpyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-5-methyl-4-[(Z)-prop-1-enyl]-1H-imidazol-2-one
CID 142818925
1-benzyl-4-(5-phenylpyrazol-1-yl)piperidine
CID 21219154
2-[4-[[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline
CID 51049790
2-[4-[[4-(6,7-dihydroimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrido[2,3-b]pyrazine
CID 142817365
4-[5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1H-1,2,4-triazol-3-yl]pyridine
CID 16669618
3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
CID 59604192

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole?
The IUPAC name of 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole (CID 67109728) is 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole is c1ccc(-c2nnc(-c3ccncc3)nc2-c2ccc(CN3CCC(N4CNc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole?
The InChIKey is FPNMVKOIIAIFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7/c1-2-6-25(7-3-1)32-31(36-33(38-37-32)27-14-18-34-19-15-27)26-12-10-24(11-13-26)22-39-20-16-28(17-21-39)40-23-35-29-8-4-5-9-30(29)40/h1-15,18-19,28,35H,16-17,20-23H2.
What are the key properties of 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole?
3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole has a molecular weight of 525.66 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-phenyl-3-pyridin-4-yl-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 67109728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).