2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

C31H29F3N2S — CID 156665250

IUPAC2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3n2)cc2ccccc12
InChIInChI=1S/C31H29F3N2S/c1-29(2,3)25-15-20(14-19-10-6-7-11-22(19)25)27-16-24(23-12-8-9-13-26(23)36-27)28-35-21(18-37-28)17-30(4,5)31(32,33)34/h6-16,18H,17H2,1-5H3
InChIKeyBHKKQBVFRIYTQK-UHFFFAOYSA-N
MW518.65 g/mol
LogP9.61
Rot. Bonds4

About 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole

2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 156665250) has the molecular formula C31H29F3N2S and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
PubChem CID156665250
Molecular FormulaC31H29F3N2S
Molecular Weight518.65 g/mol
Exact Mass518.20
IUPAC Name2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3n2)cc2ccccc12
InChIInChI=1S/C31H29F3N2S/c1-29(2,3)25-15-20(14-19-10-6-7-11-22(19)25)27-16-24(23-12-8-9-13-26(23)36-27)28-35-21(18-37-28)17-30(4,5)31(32,33)34/h6-16,18H,17H2,1-5H3
InChIKeyBHKKQBVFRIYTQK-UHFFFAOYSA-N
XLogP9.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole (CID 156665250) is 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is CC(C)(C)c1cc(-c2cc(-c3nc(CC(C)(C)C(F)(F)F)cs3)c3ccccc3n2)cc2ccccc12.
What is the InChIKey of 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
The InChIKey is BHKKQBVFRIYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2S/c1-29(2,3)25-15-20(14-19-10-6-7-11-22(19)25)27-16-24(23-12-8-9-13-26(23)36-27)28-35-21(18-37-28)17-30(4,5)31(32,33)34/h6-16,18H,17H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole?
2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 518.65 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 156665250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).