4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

C13H10BrF3N2OS — CID 81448578

IUPAC4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H10BrF3N2OS/c1-7-19-9(6-21-7)5-18-12(20)8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20)
InChIKeyNCHDJQDFDXUALN-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.16
Rot. Bonds3

About 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 81448578) has the molecular formula C13H10BrF3N2OS and a molecular weight of 379.20 g/mol. Its IUPAC name is 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID81448578
Molecular FormulaC13H10BrF3N2OS
Molecular Weight379.20 g/mol
Exact Mass377.96
IUPAC Name4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(CNC(=O)c2ccc(Br)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H10BrF3N2OS/c1-7-19-9(6-21-7)5-18-12(20)8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20)
InChIKeyNCHDJQDFDXUALN-UHFFFAOYSA-N
XLogP4.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 81448940
3-bromo-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47290705
4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-sulfanylbenzamide
CID 107025625
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 108760187
3-amino-4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 61282063
6-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 66462162
3-methyl-4-(methylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55163251
2-bromo-5-iodo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 113363237
4-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 103799883
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 113257333
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 47044611
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide (CID 81448578) is 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1nc(CNC(=O)c2ccc(Br)c(C(F)(F)F)c2)cs1.
What is the InChIKey of 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NCHDJQDFDXUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2OS/c1-7-19-9(6-21-7)5-18-12(20)8-2-3-11(14)10(4-8)13(15,16)17/h2-4,6H,5H2,1H3,(H,18,20).
What are the key properties of 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 379.20 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 81448578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).