3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole

C18H17F3N2O3S — CID 158990242

IUPAC3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)C[C@H](C)C(F)(F)F)c2cccnc2c1
InChIInChI=1S/C18H17F3N2O3S/c1-10(18(19,20)21)9-27(24,25)16-8-13(17-11(2)23-26-12(17)3)7-15-14(16)5-4-6-22-15/h4-8,10H,9H2,1-3H3/t10-/m0/s1
InChIKeyJQBKVPAYUJZBCJ-JTQLQIEISA-N
MW398.41 g/mol
LogP4.48
Rot. Bonds4

About 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole

3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole (PubChem CID 158990242) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole
PubChem CID158990242
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)C[C@H](C)C(F)(F)F)c2cccnc2c1
InChIInChI=1S/C18H17F3N2O3S/c1-10(18(19,20)21)9-27(24,25)16-8-13(17-11(2)23-26-12(17)3)7-15-14(16)5-4-6-22-15/h4-8,10H,9H2,1-3H3/t10-/m0/s1
InChIKeyJQBKVPAYUJZBCJ-JTQLQIEISA-N
XLogP4.48
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole with MolForge

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Related Compounds

4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
CID 118094080
trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 118094011
7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R,2R)-2-(piperazine-1-carbonyl)cyclopentyl]quinoline-5-sulfonamide
CID 118094012
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
CID 123335373
N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylquinoline-5-sulfonamide
CID 144852412
2-chloro-N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
CID 118094028
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 56950423
7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
CID 121424059
5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylamino]-2-methylbutan-2-yl]oxyethoxy]-3-methylbutyl]-2-methylbenzenesulfonamide
CID 123729542
4-[2-chloro-5-(cyclopentylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole;4-[5-(cyclopentylmethylsulfonyl)-2-cyclopropylquinolin-7-yl]-3,5-dimethyl-1,2-oxazole;cyclopropylboronic acid
CID 159549909
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole (CID 158990242) is 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(S(=O)(=O)C[C@H](C)C(F)(F)F)c2cccnc2c1.
What is the InChIKey of 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole?
The InChIKey is JQBKVPAYUJZBCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-10(18(19,20)21)9-27(24,25)16-8-13(17-11(2)23-26-12(17)3)7-15-14(16)5-4-6-22-15/h4-8,10H,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole?
3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole has a molecular weight of 398.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[5-[(2R)-3,3,3-trifluoro-2-methylpropyl]sulfonylquinolin-7-yl]-1,2-oxazole is sourced from PubChem (CID 158990242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).