ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate

C26H27F3N2O4S — CID 10164953

IUPACethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C26H27F3N2O4S/c1-6-34-24(33)25(3,4)35-20-13-7-17(8-14-20)15-31(5)23(32)21-16(2)30-22(36-21)18-9-11-19(12-10-18)26(27,28)29/h7-14H,6,15H2,1-5H3
InChIKeyWIKYWLDSOFGCJQ-UHFFFAOYSA-N
MW520.57 g/mol
LogP6.13
Rot. Bonds8

About ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate (PubChem CID 10164953) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
PubChem CID10164953
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC Nameethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIInChI=1S/C26H27F3N2O4S/c1-6-34-24(33)25(3,4)35-20-13-7-17(8-14-20)15-31(5)23(32)21-16(2)30-22(36-21)18-9-11-19(12-10-18)26(27,28)29/h7-14H,6,15H2,1-5H3
InChIKeyWIKYWLDSOFGCJQ-UHFFFAOYSA-N
XLogP6.13
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-dimethyl-N-[[4-(2-methyl-1-oxopropan-2-yl)oxyphenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142066180
ethyl 2-[4-[[[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 10206899
N,4-dimethyl-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24515264
ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate;ethyl 2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoate;2-methyl-2-[2-methyl-4-[[[4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid;2-methyl-2-[2-methyl-4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 173258990
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 155946449
2-(4-ethoxyphenyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 51172455
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl 4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybenzoate
CID 66864553
2-(4-ethoxyphenyl)-N,4-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 55605803
N-[2-(2-methoxyphenoxy)ethyl]-N,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55898105
N-benzyl-N,4-dimethyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 39080833
2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
ethyl 2-methyl-2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-phenylmethoxy]phenoxy]propanoate
CID 10281453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate (CID 10164953) is ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(CN(C)C(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate?
The InChIKey is WIKYWLDSOFGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S/c1-6-34-24(33)25(3,4)35-20-13-7-17(8-14-20)15-31(5)23(32)21-16(2)30-22(36-21)18-9-11-19(12-10-18)26(27,28)29/h7-14H,6,15H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate has a molecular weight of 520.57 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[[methyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]methyl]phenoxy]propanoate is sourced from PubChem (CID 10164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).