4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole

C25H23ClF4N2 — CID 170140487

IUPAC4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole
SMILESCC(Cc1ccc(C(C)(C)C)c2c(Cl)c(F)ccc12)c1c(C(F)(F)F)ccc2[nH]ncc12
InChIInChI=1S/C25H23ClF4N2/c1-13(21-16-12-31-32-20(16)10-8-18(21)25(28,29)30)11-14-5-7-17(24(2,3)4)22-15(14)6-9-19(27)23(22)26/h5-10,12-13H,11H2,1-4H3,(H,31,32)
InChIKeyBJYQEOHYNWINPS-UHFFFAOYSA-N
MW462.92 g/mol
LogP8.17
Rot. Bonds3

About 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole

4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole (PubChem CID 170140487) has the molecular formula C25H23ClF4N2 and a molecular weight of 462.92 g/mol. Its IUPAC name is 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole.

Molecular Properties

Compound Name4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole
PubChem CID170140487
Molecular FormulaC25H23ClF4N2
Molecular Weight462.92 g/mol
Exact Mass462.15
IUPAC Name4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole
SMILESCC(Cc1ccc(C(C)(C)C)c2c(Cl)c(F)ccc12)c1c(C(F)(F)F)ccc2[nH]ncc12
InChIInChI=1S/C25H23ClF4N2/c1-13(21-16-12-31-32-20(16)10-8-18(21)25(28,29)30)11-14-5-7-17(24(2,3)4)22-15(14)6-9-19(27)23(22)26/h5-10,12-13H,11H2,1-4H3,(H,31,32)
InChIKeyBJYQEOHYNWINPS-UHFFFAOYSA-N
XLogP8.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole?
The IUPAC name of 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole (CID 170140487) is 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole.
What is the SMILES notation for 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole?
The canonical SMILES for 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole is CC(Cc1ccc(C(C)(C)C)c2c(Cl)c(F)ccc12)c1c(C(F)(F)F)ccc2[nH]ncc12.
What is the InChIKey of 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole?
The InChIKey is BJYQEOHYNWINPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N2/c1-13(21-16-12-31-32-20(16)10-8-18(21)25(28,29)30)11-14-5-7-17(24(2,3)4)22-15(14)6-9-19(27)23(22)26/h5-10,12-13H,11H2,1-4H3,(H,31,32).
What are the key properties of 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole?
4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole has a molecular weight of 462.92 g/mol, XLogP of 8.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butyl-5-chloro-6-fluoronaphthalen-1-yl)propan-2-yl]-5-(trifluoromethyl)-1H-indazole is sourced from PubChem (CID 170140487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).