(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15ClF3N3O3 — CID 120950276

IUPAC(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H15ClF3N3O3/c1-6(2)11-19-3-9(15)10(20-11)12(22)21-4-7(13(23)24)8(5-21)14(16,17)18/h3,6-8H,4-5H2,1-2H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyZCMKGHIYJLGZPY-HTQZYQBOSA-N
MW365.74 g/mol
LogP2.59
Rot. Bonds3

About (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950276) has the molecular formula C14H15ClF3N3O3 and a molecular weight of 365.74 g/mol. Its IUPAC name is (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950276
Molecular FormulaC14H15ClF3N3O3
Molecular Weight365.74 g/mol
Exact Mass365.08
IUPAC Name(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1
InChIInChI=1S/C14H15ClF3N3O3/c1-6(2)11-19-3-9(15)10(20-11)12(22)21-4-7(13(23)24)8(5-21)14(16,17)18/h3,6-8H,4-5H2,1-2H3,(H,23,24)/t7-,8-/m1/s1
InChIKeyZCMKGHIYJLGZPY-HTQZYQBOSA-N
XLogP2.59
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-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-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950276) is (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1ncc(Cl)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n1.
What is the InChIKey of (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZCMKGHIYJLGZPY-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H15ClF3N3O3/c1-6(2)11-19-3-9(15)10(20-11)12(22)21-4-7(13(23)24)8(5-21)14(16,17)18/h3,6-8H,4-5H2,1-2H3,(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.74 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).