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1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C27H26ClF3N6O — CID 159562715

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1nccc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIInChI=1S/C27H26ClF3N6O/c1-17-26(28)21(5-7-32-17)19-2-3-22-23(13-19)35-24(34-22)14-20-12-18(4-6-33-20)16-36-8-10-37(11-9-36)25(38)15-27(29,30)31/h2-7,12-13H,8-11,14-16H2,1H3,(H,34,35)
InChIKeyMGUZKPIUHLRKTF-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 159562715) has the molecular formula C27H26ClF3N6O and a molecular weight of 542.99 g/mol. Its IUPAC name is 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID159562715
Molecular FormulaC27H26ClF3N6O
Molecular Weight542.99 g/mol
Exact Mass542.18
IUPAC Name1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCc1nccc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
InChIInChI=1S/C27H26ClF3N6O/c1-17-26(28)21(5-7-32-17)19-2-3-22-23(13-19)35-24(34-22)14-20-12-18(4-6-33-20)16-36-8-10-37(11-9-36)25(38)15-27(29,30)31/h2-7,12-13H,8-11,14-16H2,1H3,(H,34,35)
InChIKeyMGUZKPIUHLRKTF-UHFFFAOYSA-N
XLogP5.17
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 159562715) is 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is Cc1nccc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl.
What is the InChIKey of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is MGUZKPIUHLRKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O/c1-17-26(28)21(5-7-32-17)19-2-3-22-23(13-19)35-24(34-22)14-20-12-18(4-6-33-20)16-36-8-10-37(11-9-36)25(38)15-27(29,30)31/h2-7,12-13H,8-11,14-16H2,1H3,(H,34,35).
What are the key properties of 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 542.99 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[[6-(3-chloro-2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 159562715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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