methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate

C24H24F3N3O3S — CID 56928644

IUPACmethyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C24H24F3N3O3S/c1-23(2,13-21(31)33-3)12-20-28-14-19(34-20)15-7-9-17(10-8-15)29-22(32)30-18-6-4-5-16(11-18)24(25,26)27/h4-11,14H,12-13H2,1-3H3,(H2,29,30,32)
InChIKeyFFYJUGKZMRYPLH-UHFFFAOYSA-N
MW491.54 g/mol
LogP6.60
Rot. Bonds7

About methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate

methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate (PubChem CID 56928644) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
PubChem CID56928644
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Namemethyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CC(C)(C)Cc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C24H24F3N3O3S/c1-23(2,13-21(31)33-3)12-20-28-14-19(34-20)15-7-9-17(10-8-15)29-22(32)30-18-6-4-5-16(11-18)24(25,26)27/h4-11,14H,12-13H2,1-3H3,(H2,29,30,32)
InChIKeyFFYJUGKZMRYPLH-UHFFFAOYSA-N
XLogP6.60
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate with MolForge

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Related Compounds

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[4-[7-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68621756
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 174495174
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 66610504

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate (CID 56928644) is methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate is COC(=O)CC(C)(C)Cc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1.
What is the InChIKey of methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The InChIKey is FFYJUGKZMRYPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-23(2,13-21(31)33-3)12-20-28-14-19(34-20)15-7-9-17(10-8-15)29-22(32)30-18-6-4-5-16(11-18)24(25,26)27/h4-11,14H,12-13H2,1-3H3,(H2,29,30,32).
What are the key properties of methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate has a molecular weight of 491.54 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 56928644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).