N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide

C27H22ClF3N2O3S — CID 4654558

IUPACN-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C27H22ClF3N2O3S/c1-15-5-11-20(16(2)13-15)33(25(34)18-8-12-21(35-3)22(14-18)36-4)26-32-24(27(29,30)31)23(37-26)17-6-9-19(28)10-7-17/h5-14H,1-4H3
InChIKeyYDGMFUGHLAYVLJ-UHFFFAOYSA-N
MW547.00 g/mol
LogP8.09
Rot. Bonds6

About N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide

N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide (PubChem CID 4654558) has the molecular formula C27H22ClF3N2O3S and a molecular weight of 547.00 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide
PubChem CID4654558
Molecular FormulaC27H22ClF3N2O3S
Molecular Weight547.00 g/mol
Exact Mass546.10
IUPAC NameN-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C27H22ClF3N2O3S/c1-15-5-11-20(16(2)13-15)33(25(34)18-8-12-21(35-3)22(14-18)36-4)26-32-24(27(29,30)31)23(37-26)17-6-9-19(28)10-7-17/h5-14H,1-4H3
InChIKeyYDGMFUGHLAYVLJ-UHFFFAOYSA-N
XLogP8.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.00
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide (CID 4654558) is N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(c2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)s2)c2ccc(C)cc2C)cc1OC.
What is the InChIKey of N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide?
The InChIKey is YDGMFUGHLAYVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O3S/c1-15-5-11-20(16(2)13-15)33(25(34)18-8-12-21(35-3)22(14-18)36-4)26-32-24(27(29,30)31)23(37-26)17-6-9-19(28)10-7-17/h5-14H,1-4H3.
What are the key properties of N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide?
N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide has a molecular weight of 547.00 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)-3,4-dimethoxybenzamide is sourced from PubChem (CID 4654558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).