1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O2 — CID 63710712

IUPAC1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C13H16F3N3O2/c1-8(2)9-5-10(18-7-17-9)19-4-3-12(6-19,11(20)21)13(14,15)16/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyNYZRAFXHXDSXIS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.44
Rot. Bonds3

About 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710712) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710712
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C13H16F3N3O2/c1-8(2)9-5-10(18-7-17-9)19-4-3-12(6-19,11(20)21)13(14,15)16/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyNYZRAFXHXDSXIS-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710712) is 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NYZRAFXHXDSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8(2)9-5-10(18-7-17-9)19-4-3-12(6-19,11(20)21)13(14,15)16/h5,7-8H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propan-2-ylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).