(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone

C28H32F2N6O — CID 139922719

IUPAC(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone
SMILESCC(c1nc2c(F)cc(F)cc2[nH]1)c1nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2n1C
InChIInChI=1S/C28H32F2N6O/c1-17(26-31-23-16-19(29)15-21(30)25(23)33-26)27-32-22-9-8-18(14-24(22)34(27)2)28(37)36-12-10-35(11-13-36)20-6-4-3-5-7-20/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,31,33)
InChIKeyXTXLFPFEUVBGPS-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.97
Rot. Bonds4

About (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone

(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone (PubChem CID 139922719) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone
PubChem CID139922719
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone
SMILESCC(c1nc2c(F)cc(F)cc2[nH]1)c1nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2n1C
InChIInChI=1S/C28H32F2N6O/c1-17(26-31-23-16-19(29)15-21(30)25(23)33-26)27-32-22-9-8-18(14-24(22)34(27)2)28(37)36-12-10-35(11-13-36)20-6-4-3-5-7-20/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,31,33)
InChIKeyXTXLFPFEUVBGPS-UHFFFAOYSA-N
XLogP4.97
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(4-cyclohexylpiperazin-1-yl)-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]methanone
CID 46350563
(4,6-difluoro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 11778395
(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
3-(4-cyclohexylpiperazine-1-carbonyl)-1-methylquinoxalin-2-one
CID 46364975
(4-cyclopentylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69067801
azetidin-1-yl-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166179148
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
(4-methylpiperazin-1-yl)-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765962
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone (CID 139922719) is (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone is CC(c1nc2c(F)cc(F)cc2[nH]1)c1nc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2n1C.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone?
The InChIKey is XTXLFPFEUVBGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-17(26-31-23-16-19(29)15-21(30)25(23)33-26)27-32-22-9-8-18(14-24(22)34(27)2)28(37)36-12-10-35(11-13-36)20-6-4-3-5-7-20/h8-9,14-17,20H,3-7,10-13H2,1-2H3,(H,31,33).
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone?
(4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone has a molecular weight of 506.60 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[2-[1-(4,6-difluoro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 139922719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).