1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C14H16F3N3O2 — CID 19621562

IUPAC1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(C3CC3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)11-6-10(8-3-4-8)18-13(19-11)20-5-1-2-9(7-20)12(21)22/h6,8-9H,1-5,7H2,(H,21,22)
InChIKeyWPBABGCQACNFSL-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.67
Rot. Bonds3

About 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 19621562) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID19621562
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(c2nc(C3CC3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)11-6-10(8-3-4-8)18-13(19-11)20-5-1-2-9(7-20)12(21)22/h6,8-9H,1-5,7H2,(H,21,22)
InChIKeyWPBABGCQACNFSL-UHFFFAOYSA-N
XLogP2.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 19621562) is 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(c2nc(C3CC3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is WPBABGCQACNFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)11-6-10(8-3-4-8)18-13(19-11)20-5-1-2-9(7-20)12(21)22/h6,8-9H,1-5,7H2,(H,21,22).
What are the key properties of 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 315.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 19621562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).