1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one

C21H19F3N2OS — CID 68721371

IUPAC1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H19F3N2OS/c1-2-3-19(27)14-6-10-17(11-7-14)25-12-18-13-28-20(26-18)15-4-8-16(9-5-15)21(22,23)24/h4-11,13,25H,2-3,12H2,1H3
InChIKeyMWDGXPFKMFECLA-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.42
Rot. Bonds7

About 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one

1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one (PubChem CID 68721371) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one
PubChem CID68721371
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H19F3N2OS/c1-2-3-19(27)14-6-10-17(11-7-14)25-12-18-13-28-20(26-18)15-4-8-16(9-5-15)21(22,23)24/h4-11,13,25H,2-3,12H2,1H3
InChIKeyMWDGXPFKMFECLA-UHFFFAOYSA-N
XLogP6.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(difluoromethylsulfonyl)-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]aniline
CID 133428215
2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 122126973
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
2-amino-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pentanamide
CID 119338432
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
CID 120501859
4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 141123760
7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
CID 99796613
1-[4-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylamino]phenyl]butan-1-one
CID 68721708
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one (CID 68721371) is 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one?
The InChIKey is MWDGXPFKMFECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-2-3-19(27)14-6-10-17(11-7-14)25-12-18-13-28-20(26-18)15-4-8-16(9-5-15)21(22,23)24/h4-11,13,25H,2-3,12H2,1H3.
What are the key properties of 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one?
1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one has a molecular weight of 404.46 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68721371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).