N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide

C19H13F5N2OS — CID 46948654

IUPACN-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H13F5N2OS/c1-10(27)25-17(12-5-6-14(20)15(21)8-12)18-26-16(9-28-18)11-3-2-4-13(7-11)19(22,23)24/h2-9,17H,1H3,(H,25,27)
InChIKeyBXXDKCLHYBITON-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.33
Rot. Bonds4

About N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide

N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide (PubChem CID 46948654) has the molecular formula C19H13F5N2OS and a molecular weight of 412.38 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
PubChem CID46948654
Molecular FormulaC19H13F5N2OS
Molecular Weight412.38 g/mol
Exact Mass412.07
IUPAC NameN-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
SMILESCC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C19H13F5N2OS/c1-10(27)25-17(12-5-6-14(20)15(21)8-12)18-26-16(9-28-18)11-3-2-4-13(7-11)19(22,23)24/h2-9,17H,1H3,(H,25,27)
InChIKeyBXXDKCLHYBITON-UHFFFAOYSA-N
XLogP5.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide?
The IUPAC name of N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide (CID 46948654) is N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide is CC(=O)NC(c1ccc(F)c(F)c1)c1nc(-c2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide?
The InChIKey is BXXDKCLHYBITON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2OS/c1-10(27)25-17(12-5-6-14(20)15(21)8-12)18-26-16(9-28-18)11-3-2-4-13(7-11)19(22,23)24/h2-9,17H,1H3,(H,25,27).
What are the key properties of N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide?
N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide has a molecular weight of 412.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 46948654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).