6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole

C33H30ClFN6 — CID 153290673

IUPAC6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4-c4cccc5ccccc45)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C33H30ClFN6/c1-21-16-23(17-22(2)31(21)35)20-40-30-19-25(34)18-27(32(30)38-33(40)39-14-12-36-13-15-39)29-10-11-37-41(29)28-9-5-7-24-6-3-4-8-26(24)28/h3-11,16-19,36H,12-15,20H2,1-2H3
InChIKeyDQKKOFRAYUKPLP-UHFFFAOYSA-N
MW565.10 g/mol
LogP6.91
Rot. Bonds5

About 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole (PubChem CID 153290673) has the molecular formula C33H30ClFN6 and a molecular weight of 565.10 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
PubChem CID153290673
Molecular FormulaC33H30ClFN6
Molecular Weight565.10 g/mol
Exact Mass564.22
IUPAC Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4-c4cccc5ccccc45)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C33H30ClFN6/c1-21-16-23(17-22(2)31(21)35)20-40-30-19-25(34)18-27(32(30)38-33(40)39-14-12-36-13-15-39)29-10-11-37-41(29)28-9-5-7-24-6-3-4-8-26(24)28/h3-11,16-19,36H,12-15,20H2,1-2H3
InChIKeyDQKKOFRAYUKPLP-UHFFFAOYSA-N
XLogP6.91
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole (CID 153290673) is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole is Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4-c4cccc5ccccc45)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole?
The InChIKey is DQKKOFRAYUKPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN6/c1-21-16-23(17-22(2)31(21)35)20-40-30-19-25(34)18-27(32(30)38-33(40)39-14-12-36-13-15-39)29-10-11-37-41(29)28-9-5-7-24-6-3-4-8-26(24)28/h3-11,16-19,36H,12-15,20H2,1-2H3.
What are the key properties of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole?
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole has a molecular weight of 565.10 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 153290673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).