1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O2 — CID 63710534

IUPAC1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C13H16F3N3O2/c1-2-3-9-6-10(18-8-17-9)19-5-4-12(7-19,11(20)21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,20,21)
InChIKeyNJZYVFVMRXUVDX-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.27
Rot. Bonds4

About 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710534) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710534
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1
InChIInChI=1S/C13H16F3N3O2/c1-2-3-9-6-10(18-8-17-9)19-5-4-12(7-19,11(20)21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,20,21)
InChIKeyNJZYVFVMRXUVDX-UHFFFAOYSA-N
XLogP2.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710534) is 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCc1cc(N2CCC(C(=O)O)(C(F)(F)F)C2)ncn1.
What is the InChIKey of 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NJZYVFVMRXUVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-3-9-6-10(18-8-17-9)19-5-4-12(7-19,11(20)21)13(14,15)16/h6,8H,2-5,7H2,1H3,(H,20,21).
What are the key properties of 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).