2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid

C11H13F2N3O2 — CID 166259280

IUPAC2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCCC(C(F)F)C2)n1
InChIInChI=1S/C11H13F2N3O2/c12-9(13)7-2-1-5-16(6-7)11-14-4-3-8(15-11)10(17)18/h3-4,7,9H,1-2,5-6H2,(H,17,18)
InChIKeyCHCJAJWIOBZJRE-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.66
Rot. Bonds3

About 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid

2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 166259280) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID166259280
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCCC(C(F)F)C2)n1
InChIInChI=1S/C11H13F2N3O2/c12-9(13)7-2-1-5-16(6-7)11-14-4-3-8(15-11)10(17)18/h3-4,7,9H,1-2,5-6H2,(H,17,18)
InChIKeyCHCJAJWIOBZJRE-UHFFFAOYSA-N
XLogP1.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553915
2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553688
2-[2-(cyclopropylamino)morpholin-4-yl]pyrimidine-4-carboxylic acid
CID 175373941
N-(4-acetamidophenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312710
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
CID 167808639
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 123733519
(4-methylpiperazin-1-yl)-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109302257
N-tert-butyl-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109311314
[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310659
N-(4-tert-butylphenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109312677
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 166259280) is 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2CCCC(C(F)F)C2)n1.
What is the InChIKey of 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is CHCJAJWIOBZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c12-9(13)7-2-1-5-16(6-7)11-14-4-3-8(15-11)10(17)18/h3-4,7,9H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid?
2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 166259280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).