N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide

C22H18F6N2OS — CID 44529078

IUPACN-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)N(Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1c(C)cccc1C
InChIInChI=1S/C22H18F6N2OS/c1-12-5-4-6-13(2)20(12)30(14(3)31)10-19-29-18(11-32-19)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h4-9,11H,10H2,1-3H3
InChIKeyWJEXYIJAYWEDBF-UHFFFAOYSA-N
MW472.45 g/mol
LogP7.02
Rot. Bonds4

About N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide

N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 44529078) has the molecular formula C22H18F6N2OS and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID44529078
Molecular FormulaC22H18F6N2OS
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC NameN-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCC(=O)N(Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1c(C)cccc1C
InChIInChI=1S/C22H18F6N2OS/c1-12-5-4-6-13(2)20(12)30(14(3)31)10-19-29-18(11-32-19)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h4-9,11H,10H2,1-3H3
InChIKeyWJEXYIJAYWEDBF-UHFFFAOYSA-N
XLogP7.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide (CID 44529078) is N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide is CC(=O)N(Cc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1)c1c(C)cccc1C.
What is the InChIKey of N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is WJEXYIJAYWEDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2OS/c1-12-5-4-6-13(2)20(12)30(14(3)31)10-19-29-18(11-32-19)15-7-16(21(23,24)25)9-17(8-15)22(26,27)28/h4-9,11H,10H2,1-3H3.
What are the key properties of N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide?
N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 472.45 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 44529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).