1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid

C13H16F3N3O2 — CID 122563024

IUPAC1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O2/c1-8-10(6-17-12(18-8)13(14,15)16)7-19-4-2-9(3-5-19)11(20)21/h6,9H,2-5,7H2,1H3,(H,20,21)
InChIKeyNXQRYLPNPNZNFF-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.10
Rot. Bonds3

About 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid

1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 122563024) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID122563024
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1nc(C(F)(F)F)ncc1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16F3N3O2/c1-8-10(6-17-12(18-8)13(14,15)16)7-19-4-2-9(3-5-19)11(20)21/h6,9H,2-5,7H2,1H3,(H,20,21)
InChIKeyNXQRYLPNPNZNFF-UHFFFAOYSA-N
XLogP2.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid (CID 122563024) is 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid is Cc1nc(C(F)(F)F)ncc1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NXQRYLPNPNZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-10(6-17-12(18-8)13(14,15)16)7-19-4-2-9(3-5-19)11(20)21/h6,9H,2-5,7H2,1H3,(H,20,21).
What are the key properties of 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122563024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).