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

C12H13F3N4O3 — CID 175733303

IUPAC2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccnc(C(F)(F)F)n1)C1CCCCN1C(=O)O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)10-16-5-4-8(18-10)17-9(20)7-3-1-2-6-19(7)11(21)22/h4-5,7H,1-3,6H2,(H,21,22)(H,16,17,18,20)
InChIKeyIACQMLZIXXANRM-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.97
Rot. Bonds2

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

2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 175733303) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID175733303
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccnc(C(F)(F)F)n1)C1CCCCN1C(=O)O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)10-16-5-4-8(18-10)17-9(20)7-3-1-2-6-19(7)11(21)22/h4-5,7H,1-3,6H2,(H,21,22)(H,16,17,18,20)
InChIKeyIACQMLZIXXANRM-UHFFFAOYSA-N
XLogP1.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid (CID 175733303) is 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid is O=C(Nc1ccnc(C(F)(F)F)n1)C1CCCCN1C(=O)O.
What is the InChIKey of 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is IACQMLZIXXANRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)10-16-5-4-8(18-10)17-9(20)7-3-1-2-6-19(7)11(21)22/h4-5,7H,1-3,6H2,(H,21,22)(H,16,17,18,20).
What are the key properties of 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid?
2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 318.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)pyrimidin-4-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175733303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).