6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole

C21H18F4N4 — CID 44628655

IUPAC6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole
SMILESCc1nc2ccc(F)cc2n1-c1ccc(N2N=C(C(F)(F)F)C3CCCC32)cc1
InChIInChI=1S/C21H18F4N4/c1-12-26-17-10-5-13(22)11-19(17)28(12)14-6-8-15(9-7-14)29-18-4-2-3-16(18)20(27-29)21(23,24)25/h5-11,16,18H,2-4H2,1H3
InChIKeyIKQOQZQRMABOEX-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.38
Rot. Bonds2

About 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole

6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole (PubChem CID 44628655) has the molecular formula C21H18F4N4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole
PubChem CID44628655
Molecular FormulaC21H18F4N4
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole
SMILESCc1nc2ccc(F)cc2n1-c1ccc(N2N=C(C(F)(F)F)C3CCCC32)cc1
InChIInChI=1S/C21H18F4N4/c1-12-26-17-10-5-13(22)11-19(17)28(12)14-6-8-15(9-7-14)29-18-4-2-3-16(18)20(27-29)21(23,24)25/h5-11,16,18H,2-4H2,1H3
InChIKeyIKQOQZQRMABOEX-UHFFFAOYSA-N
XLogP5.38
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-2-methyl-1-phenylbenzimidazole
CID 25216870
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzonitrile
CID 83418617
4-(6-fluoro-2-methylbenzimidazol-1-yl)benzenesulfinate
CID 91048066
6-fluoro-1-(4-methylphenyl)-2-(trifluoromethyl)benzimidazole
CID 164670426
6-fluoro-2-methyl-1-[1-[4-(trifluoromethyl)phenyl]-2H-1,2,4-triazin-5-yl]benzimidazole
CID 154320046
6-fluoro-2-methyl-1-[1-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrazin-6-yl]benzimidazole
CID 118094644
1-cyclobutyl-5-fluoro-2-methylbenzimidazole
CID 139518340
3-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 153345504
1-(3-chloro-4-methylsulfonylphenyl)-6-fluoro-2-methylbenzimidazole
CID 70920246
1-(4-ethoxyphenyl)-6-fluoro-2-(trifluoromethyl)benzimidazole
CID 164670438
6-fluoro-1-(3-fluoro-5-methylphenyl)benzimidazol-2-amine
CID 79049822
2-(chloromethyl)-1-cyclobutyl-6-fluorobenzimidazole
CID 62414806

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole?
The IUPAC name of 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole (CID 44628655) is 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole.
What is the SMILES notation for 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole?
The canonical SMILES for 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole is Cc1nc2ccc(F)cc2n1-c1ccc(N2N=C(C(F)(F)F)C3CCCC32)cc1.
What is the InChIKey of 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole?
The InChIKey is IKQOQZQRMABOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4/c1-12-26-17-10-5-13(22)11-19(17)28(12)14-6-8-15(9-7-14)29-18-4-2-3-16(18)20(27-29)21(23,24)25/h5-11,16,18H,2-4H2,1H3.
What are the key properties of 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole?
6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole has a molecular weight of 402.40 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-1-[4-[3-(trifluoromethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazol-1-yl]phenyl]benzimidazole is sourced from PubChem (CID 44628655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).