(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9ClF3N3O3 — CID 120949265

IUPAC(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15/h1,4-6H,2-3H2,(H,20,21)/t5-,6-/m1/s1
InChIKeyUOYYZPKFKKENSP-PHDIDXHHSA-N
MW323.66 g/mol
LogP1.47
Rot. Bonds2

About (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949265) has the molecular formula C11H9ClF3N3O3 and a molecular weight of 323.66 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949265
Molecular FormulaC11H9ClF3N3O3
Molecular Weight323.66 g/mol
Exact Mass323.03
IUPAC Name(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O3/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15/h1,4-6H,2-3H2,(H,20,21)/t5-,6-/m1/s1
InChIKeyUOYYZPKFKKENSP-PHDIDXHHSA-N
XLogP1.47
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949265) is (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UOYYZPKFKKENSP-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3/c12-7-1-16-4-17-8(7)9(19)18-2-5(10(20)21)6(3-18)11(13,14)15/h1,4-6H,2-3H2,(H,20,21)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.66 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloropyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).