1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one

C28H30F3NO3S — CID 58230327

IUPAC1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
SMILESCCCc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(C)=O
InChIInChI=1S/C28H30F3NO3S/c1-5-6-21-15-20(9-13-24(21)35-16-18(4)33)23(34)12-14-25-26(17(2)3)32-27(36-25)19-7-10-22(11-8-19)28(29,30)31/h7-11,13,15,17H,5-6,12,14,16H2,1-4H3
InChIKeyUBQMPTLWSSGOGO-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.69
Rot. Bonds11

About 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one

1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one (PubChem CID 58230327) has the molecular formula C28H30F3NO3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
PubChem CID58230327
Molecular FormulaC28H30F3NO3S
Molecular Weight517.61 g/mol
Exact Mass517.19
IUPAC Name1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one
SMILESCCCc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(C)=O
InChIInChI=1S/C28H30F3NO3S/c1-5-6-21-15-20(9-13-24(21)35-16-18(4)33)23(34)12-14-25-26(17(2)3)32-27(36-25)19-7-10-22(11-8-19)28(29,30)31/h7-11,13,15,17H,5-6,12,14,16H2,1-4H3
InChIKeyUBQMPTLWSSGOGO-UHFFFAOYSA-N
XLogP7.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-propylphenoxy]acetic acid
CID 67153682
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
2-[2-chloro-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]-2-methylpentanoic acid
CID 67417573
ethyl 2-methyl-2-[2-methyl-5-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoate
CID 67418405
O-ethyl 2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl]ethanethioate
CID 87723146
2-[3-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]acetic acid
CID 67153653
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308
[4-[3-[2-(3,5-difluorophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]-2-methylphenyl] acetate
CID 69175429
3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524
1-[4-(3-hydroxypropoxy)-3-methylphenyl]-3-[2-(4-methoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
CID 165116408
2-[[3-[2-[2-(2-chloro-4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]acetic acid;3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1-[3-methyl-4-(2-oxopropoxy)phenyl]propan-1-one;3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one;3-methyl-3-[2-methyl-4-[3-[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propanoyl]phenoxy]butan-2-one;1-[3-methyl-4-(2-oxopropoxy)phenyl]-3-[2-(4-methylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]propan-1-one
CID 158348474
[2-methyl-4-[3-[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenyl] ethaneperoxoate
CID 87392228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one (CID 58230327) is 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one is CCCc1cc(C(=O)CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1OCC(C)=O.
What is the InChIKey of 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is UBQMPTLWSSGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3S/c1-5-6-21-15-20(9-13-24(21)35-16-18(4)33)23(34)12-14-25-26(17(2)3)32-27(36-25)19-7-10-22(11-8-19)28(29,30)31/h7-11,13,15,17H,5-6,12,14,16H2,1-4H3.
What are the key properties of 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one?
1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 517.61 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopropoxy)-3-propylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 58230327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).