1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

C14H17F2N3O2 — CID 19621465

IUPAC1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)F)cc(C3CC3)n2)CC1
InChIInChI=1S/C14H17F2N3O2/c15-12(16)11-7-10(8-1-2-8)17-14(18-11)19-5-3-9(4-6-19)13(20)21/h7-9,12H,1-6H2,(H,20,21)
InChIKeyOKLHOHFUSZZVCT-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.59
Rot. Bonds4

About 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 19621465) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID19621465
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(C(F)F)cc(C3CC3)n2)CC1
InChIInChI=1S/C14H17F2N3O2/c15-12(16)11-7-10(8-1-2-8)17-14(18-11)19-5-3-9(4-6-19)13(20)21/h7-9,12H,1-6H2,(H,20,21)
InChIKeyOKLHOHFUSZZVCT-UHFFFAOYSA-N
XLogP2.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 655810
1-[4-Cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]proline
CID 19614619
4-{[4-Cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]oxy}butanoic acid
CID 2059951
1-[6-Isopropyl-2-(trifluoromethyl)pyrimidin-4-YL]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
CID 56868017
4-Hydroxy-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56872070
(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136588245
4-Cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11669354
2-[5-[[2-(Azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid
CID 156549027
2-[5-[2-(Azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]cyclooctyl]acetic acid
CID 156550005
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 7017858
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 7017859
Ethyl 1-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)piperidine-4-carboxylate
CID 7017860

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 19621465) is 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(C(F)F)cc(C3CC3)n2)CC1.
What is the InChIKey of 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OKLHOHFUSZZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c15-12(16)11-7-10(8-1-2-8)17-14(18-11)19-5-3-9(4-6-19)13(20)21/h7-9,12H,1-6H2,(H,20,21).
What are the key properties of 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 19621465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).