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

C23H22F3NOS — CID 141135333

IUPAC1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one
SMILESCc1c(C(=O)C(C)c2cscn2)cccc1-c1cc(C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3NOS/c1-13(2)16-8-9-20(23(24,25)26)19(10-16)17-6-5-7-18(14(17)3)22(28)15(4)21-11-29-12-27-21/h5-13,15H,1-4H3
InChIKeyZWKGGYJFPMGXOD-UHFFFAOYSA-N
MW417.50 g/mol
LogP7.25
Rot. Bonds5

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

1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 141135333) has the molecular formula C23H22F3NOS and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one
PubChem CID141135333
Molecular FormulaC23H22F3NOS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one
SMILESCc1c(C(=O)C(C)c2cscn2)cccc1-c1cc(C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3NOS/c1-13(2)16-8-9-20(23(24,25)26)19(10-16)17-6-5-7-18(14(17)3)22(28)15(4)21-11-29-12-27-21/h5-13,15H,1-4H3
InChIKeyZWKGGYJFPMGXOD-UHFFFAOYSA-N
XLogP7.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one (CID 141135333) is 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one is Cc1c(C(=O)C(C)c2cscn2)cccc1-c1cc(C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is ZWKGGYJFPMGXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NOS/c1-13(2)16-8-9-20(23(24,25)26)19(10-16)17-6-5-7-18(14(17)3)22(28)15(4)21-11-29-12-27-21/h5-13,15H,1-4H3.
What are the key properties of 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one?
1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 417.50 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-[5-propan-2-yl-2-(trifluoromethyl)phenyl]phenyl]-2-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 141135333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).