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

C22H20F3N3O3S — CID 66609122

IUPACmethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C22H20F3N3O3S/c1-31-20(29)7-3-6-19-26-13-18(32-19)14-8-10-16(11-9-14)27-21(30)28-17-5-2-4-15(12-17)22(23,24)25/h2,4-5,8-13H,3,6-7H2,1H3,(H2,27,28,30)
InChIKeyDEFMHTSYVCKMOF-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.97
Rot. Bonds7

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

methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate (PubChem CID 66609122) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
PubChem CID66609122
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Namemethyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
SMILESCOC(=O)CCCc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C22H20F3N3O3S/c1-31-20(29)7-3-6-19-26-13-18(32-19)14-8-10-16(11-9-14)27-21(30)28-17-5-2-4-15(12-17)22(23,24)25/h2,4-5,8-13H,3,6-7H2,1H3,(H2,27,28,30)
InChIKeyDEFMHTSYVCKMOF-UHFFFAOYSA-N
XLogP5.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoate
CID 66610564
4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 66610988
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate (CID 66609122) is methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate is COC(=O)CCCc1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1.
What is the InChIKey of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
The InChIKey is DEFMHTSYVCKMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-31-20(29)7-3-6-19-26-13-18(32-19)14-8-10-16(11-9-14)27-21(30)28-17-5-2-4-15(12-17)22(23,24)25/h2,4-5,8-13H,3,6-7H2,1H3,(H2,27,28,30).
What are the key properties of methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate?
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate has a molecular weight of 463.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 66609122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).