1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H16F3N5O3 — CID 122003022

IUPAC1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N5O3/c14-13(15,16)9-1-3-17-11(20-9)18-4-5-19-12(24)21-6-2-8(7-21)10(22)23/h1,3,8H,2,4-7H2,(H,19,24)(H,22,23)(H,17,18,20)
InChIKeyFFFUCVFBTNMIBJ-UHFFFAOYSA-N
MW347.30 g/mol
LogP1.02
Rot. Bonds5

About 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122003022) has the molecular formula C13H16F3N5O3 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122003022
Molecular FormulaC13H16F3N5O3
Molecular Weight347.30 g/mol
Exact Mass347.12
IUPAC Name1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N5O3/c14-13(15,16)9-1-3-17-11(20-9)18-4-5-19-12(24)21-6-2-8(7-21)10(22)23/h1,3,8H,2,4-7H2,(H,19,24)(H,22,23)(H,17,18,20)
InChIKeyFFFUCVFBTNMIBJ-UHFFFAOYSA-N
XLogP1.02
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122003022) is 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FFFUCVFBTNMIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O3/c14-13(15,16)9-1-3-17-11(20-9)18-4-5-19-12(24)21-6-2-8(7-21)10(22)23/h1,3,8H,2,4-7H2,(H,19,24)(H,22,23)(H,17,18,20).
What are the key properties of 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).