2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C14H18F3N3O3 — CID 119073369

IUPAC2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C2CCCN(C(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)5-3-12(21)19-6-1-2-10(8-19)11-4-7-20(18-11)9-13(22)23/h4,7,10H,1-3,5-6,8-9H2,(H,22,23)
InChIKeyNBLOMLFASLKMTD-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.02
Rot. Bonds5

About 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119073369) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119073369
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C2CCCN(C(=O)CCC(F)(F)F)C2)n1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)5-3-12(21)19-6-1-2-10(8-19)11-4-7-20(18-11)9-13(22)23/h4,7,10H,1-3,5-6,8-9H2,(H,22,23)
InChIKeyNBLOMLFASLKMTD-UHFFFAOYSA-N
XLogP2.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119065402
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430870
2-[3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064391
2-[3-[(3S)-1-(cyclohexanecarbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126439114
2-[3-[(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126426778
2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126452910
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
2-[3-[(3R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443469
2-[3-[(3S)-1-[2-(2,5-dimethylphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443468
2-[3-[(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448018
2-[3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119069928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119073369) is 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C2CCCN(C(=O)CCC(F)(F)F)C2)n1.
What is the InChIKey of 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is NBLOMLFASLKMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)5-3-12(21)19-6-1-2-10(8-19)11-4-7-20(18-11)9-13(22)23/h4,7,10H,1-3,5-6,8-9H2,(H,22,23).
What are the key properties of 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 333.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119073369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).