1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid

C16H20F3N3O4 — CID 122010646

IUPAC1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCc2ccc(OCC(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)10-26-13-4-3-11(8-21-13)5-6-20-15(25)22-7-1-2-12(9-22)14(23)24/h3-4,8,12H,1-2,5-7,9-10H2,(H,20,25)(H,23,24)
InChIKeyMABCVUFWYYGERR-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid

1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122010646) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122010646
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCc2ccc(OCC(F)(F)F)nc2)C1
InChIInChI=1S/C16H20F3N3O4/c17-16(18,19)10-26-13-4-3-11(8-21-13)5-6-20-15(25)22-7-1-2-12(9-22)14(23)24/h3-4,8,12H,1-2,5-7,9-10H2,(H,20,25)(H,23,24)
InChIKeyMABCVUFWYYGERR-UHFFFAOYSA-N
XLogP2.07
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248
1-[2-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122015826
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122003524
N-(2-aminoethyl)-1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidine-3-carboxamide
CID 119480989
1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122004458
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
1-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122014927
[3-(methylamino)piperidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 119490982
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
5-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylamino]pyrazine-2-carboxylic acid
CID 122055040
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122010646) is 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCc2ccc(OCC(F)(F)F)nc2)C1.
What is the InChIKey of 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is MABCVUFWYYGERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c17-16(18,19)10-26-13-4-3-11(8-21-13)5-6-20-15(25)22-7-1-2-12(9-22)14(23)24/h3-4,8,12H,1-2,5-7,9-10H2,(H,20,25)(H,23,24).
What are the key properties of 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122010646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).