1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid

C13H17F3N4O3 — CID 122091756

IUPAC1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(C(NC(=O)N2CCCC(C(=O)O)C2)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-19-6-9(5-17-19)10(13(14,15)16)18-12(23)20-4-2-3-8(7-20)11(21)22/h5-6,8,10H,2-4,7H2,1H3,(H,18,23)(H,21,22)
InChIKeyNMWPVJSKVGVACE-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.53
Rot. Bonds3

About 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid

1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122091756) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122091756
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCn1cc(C(NC(=O)N2CCCC(C(=O)O)C2)C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N4O3/c1-19-6-9(5-17-19)10(13(14,15)16)18-12(23)20-4-2-3-8(7-20)11(21)22/h5-6,8,10H,2-4,7H2,1H3,(H,18,23)(H,21,22)
InChIKeyNMWPVJSKVGVACE-UHFFFAOYSA-N
XLogP1.53
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-amino-2-(1-methylpyrazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 115291008
1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43535289
(3R)-1-[(1-methylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81120044
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75375373
2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289133
2-ethyl-N-[(1S)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 125140250
1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122007451
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833
(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid (CID 122091756) is 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid is Cn1cc(C(NC(=O)N2CCCC(C(=O)O)C2)C(F)(F)F)cn1.
What is the InChIKey of 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is NMWPVJSKVGVACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-19-6-9(5-17-19)10(13(14,15)16)18-12(23)20-4-2-3-8(7-20)11(21)22/h5-6,8,10H,2-4,7H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).