4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid

C11H13F3N2O3S — CID 80655742

IUPAC4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)5-4-8(17)16-10-15-7(6-20-10)2-1-3-9(18)19/h6H,1-5H2,(H,18,19)(H,15,16,17)
InChIKeyFWVTWNIVQOZTIZ-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.83
Rot. Bonds7

About 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid

4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655742) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655742
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)CCC(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)5-4-8(17)16-10-15-7(6-20-10)2-1-3-9(18)19/h6H,1-5H2,(H,18,19)(H,15,16,17)
InChIKeyFWVTWNIVQOZTIZ-UHFFFAOYSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 21699734
4-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 21699743
3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 20202774
Methyl 4-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]butyrate
CID 20202839
7-Oxo-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]heptanoic acid
CID 88223873
4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
CID 88668025
Methyl 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80210636
Methyl 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80218837
Methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80280993
4-[2-(Difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655645
4-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656083
4-[2-(2,2,2-Trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid (CID 80655742) is 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)CCC(F)(F)F)n1.
What is the InChIKey of 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is FWVTWNIVQOZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)5-4-8(17)16-10-15-7(6-20-10)2-1-3-9(18)19/h6H,1-5H2,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid?
4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 310.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).