N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide

C21H18ClF3N2O2S — CID 55578701

IUPACN-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(COc2ccccc2C(F)(F)F)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H18ClF3N2O2S/c1-12-8-13(2)19(17(22)9-12)27(14(3)28)20-26-15(11-30-20)10-29-18-7-5-4-6-16(18)21(23,24)25/h4-9,11H,10H2,1-3H3
InChIKeyGNGVOVHPOHYJDP-UHFFFAOYSA-N
MW454.90 g/mol
LogP6.70
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 55578701) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID55578701
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1nc(COc2ccccc2C(F)(F)F)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C21H18ClF3N2O2S/c1-12-8-13(2)19(17(22)9-12)27(14(3)28)20-26-15(11-30-20)10-29-18-7-5-4-6-16(18)21(23,24)25/h4-9,11H,10H2,1-3H3
InChIKeyGNGVOVHPOHYJDP-UHFFFAOYSA-N
XLogP6.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide (CID 55578701) is N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1nc(COc2ccccc2C(F)(F)F)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GNGVOVHPOHYJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c1-12-8-13(2)19(17(22)9-12)27(14(3)28)20-26-15(11-30-20)10-29-18-7-5-4-6-16(18)21(23,24)25/h4-9,11H,10H2,1-3H3.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide?
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 454.90 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N-[4-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55578701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).