3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C25H25F5N2O — CID 148650071

IUPAC3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F5N2O/c1-22(2)9-13-7-17-20(21(32-31-17)14-10-24(26,27)11-14)23(3,19(13)18(33)12-22)15-5-4-6-16(8-15)25(28,29)30/h4-6,8,14H,7,9-12H2,1-3H3,(H,31,32)
InChIKeyNLTDPVLFELAZOO-UHFFFAOYSA-N
MW464.48 g/mol
LogP6.49
Rot. Bonds2

About 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 148650071) has the molecular formula C25H25F5N2O and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID148650071
Molecular FormulaC25H25F5N2O
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F5N2O/c1-22(2)9-13-7-17-20(21(32-31-17)14-10-24(26,27)11-14)23(3,19(13)18(33)12-22)15-5-4-6-16(8-15)25(28,29)30/h4-6,8,14H,7,9-12H2,1-3H3,(H,31,32)
InChIKeyNLTDPVLFELAZOO-UHFFFAOYSA-N
XLogP6.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclopropyl-[6-(3,4-difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21928888
Cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21928995
[6,6-Bis(4-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 21929135
Cyclobutyl-[6-(3,4-difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929297
[6,6-Bis(4-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclobutylmethanone
CID 21929364
[6,6-Bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclobutylmethanone
CID 21929428
Cyclobutyl-[6-(3-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929648
[6,6-Bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 21929829
4-[3-[1-(4-fluorophenyl)cyclopropyl]-4-methyl-1H-pyrazol-5-yl]cyclohexan-1-one
CID 59694392
4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one
CID 91896787
3-(3,3-Difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-2,4a,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 123192191
7,7-dimethyl-4-phenyl-3-(trifluoromethyl)-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 123276156

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 148650071) is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is NLTDPVLFELAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O/c1-22(2)9-13-7-17-20(21(32-31-17)14-10-24(26,27)11-14)23(3,19(13)18(33)12-22)15-5-4-6-16(8-15)25(28,29)30/h4-6,8,14H,7,9-12H2,1-3H3,(H,31,32).
What are the key properties of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 464.48 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 148650071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).