1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

C27H28F3N5O3 — CID 158393085

IUPAC1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C27H28F3N5O3/c1-37-24-12-20(13-25(38-2)26(24)23(36)5-8-27(28,29)30)34-16-32-21-11-17(3-4-22(21)34)18-14-33-35(15-18)19-6-9-31-10-7-19/h3-4,11-16,19,31H,5-10H2,1-2H3
InChIKeyKCDYWHSTHPUXQJ-UHFFFAOYSA-N
MW527.55 g/mol
LogP5.36
Rot. Bonds8

About 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one

1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 158393085) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
PubChem CID158393085
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C27H28F3N5O3/c1-37-24-12-20(13-25(38-2)26(24)23(36)5-8-27(28,29)30)34-16-32-21-11-17(3-4-22(21)34)18-14-33-35(15-18)19-6-9-31-10-7-19/h3-4,11-16,19,31H,5-10H2,1-2H3
InChIKeyKCDYWHSTHPUXQJ-UHFFFAOYSA-N
XLogP5.36
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxybenzamide
CID 150136550
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide
CID 151447433
N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-dimethoxybenzamide
CID 44529279
5-methoxy-1'-[2-(1-methylpyrazol-3-yl)-3H-benzimidazole-5-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 136164075
US11306081, Example 038
CID 156682720
N-tert-butyl-4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxybenzamide
CID 149747957
N-ethyl-2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide
CID 150469093
4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxy-N-methylbenzamide
CID 151146855
N-cyclopropyl-4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxy-N-methylbenzamide
CID 151207059
N-ethyl-2,6-dimethoxy-4-[5-[1-(oxan-4-yl)pyrazol-4-yl]benzimidazol-1-yl]benzamide
CID 151840140
4-[5-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]benzimidazol-1-yl]-N-ethyl-2,6-dimethoxybenzamide
CID 151913917
N-ethyl-4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxybenzamide
CID 151971184

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one (CID 158393085) is 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C5CCNCC5)c4)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is KCDYWHSTHPUXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-37-24-12-20(13-25(38-2)26(24)23(36)5-8-27(28,29)30)34-16-32-21-11-17(3-4-22(21)34)18-14-33-35(15-18)19-6-9-31-10-7-19/h3-4,11-16,19,31H,5-10H2,1-2H3.
What are the key properties of 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one?
1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 527.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethoxy-4-[5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158393085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).