3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid

C14H19F3N2O3S — CID 119139751

IUPAC3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid
SMILESCCC(NC(=O)CC(C)(C)CC(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H19F3N2O3S/c1-4-8(12-19-9(7-23-12)14(15,16)17)18-10(20)5-13(2,3)6-11(21)22/h7-8H,4-6H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyODJNBCCBPRRQEI-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.62
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid

3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid (PubChem CID 119139751) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid
PubChem CID119139751
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid
SMILESCCC(NC(=O)CC(C)(C)CC(=O)O)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H19F3N2O3S/c1-4-8(12-19-9(7-23-12)14(15,16)17)18-10(20)5-13(2,3)6-11(21)22/h7-8H,4-6H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyODJNBCCBPRRQEI-UHFFFAOYSA-N
XLogP3.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxan-4-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 71985925
Methyl 2-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylate
CID 71985945
cis-methyl (1S,2R)-2-[[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]carbamoyl]cyclopropane-1-carboxylate
CID 97586170
cis-methyl (1S,2R)-2-[[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]carbamoyl]cyclopropane-1-carboxylate
CID 97586171
trans-methyl (1S,2S)-2-[[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]carbamoyl]cyclopropane-1-carboxylate
CID 97586172
trans-methyl (1S,2S)-2-[[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]carbamoyl]cyclopropane-1-carboxylate
CID 97586173
2-(oxan-4-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 97586184
2-(oxan-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]acetamide
CID 97586185
2,2-Dimethyl-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]butanoic acid
CID 119139752
2-[[4-(Trifluoromethyl)-1,3-thiazol-2-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185799
2-[2-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186749
2-[1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187060

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid (CID 119139751) is 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid is CCC(NC(=O)CC(C)(C)CC(=O)O)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid?
The InChIKey is ODJNBCCBPRRQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-4-8(12-19-9(7-23-12)14(15,16)17)18-10(20)5-13(2,3)6-11(21)22/h7-8H,4-6H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid?
3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid has a molecular weight of 352.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pentanoic acid is sourced from PubChem (CID 119139751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).