(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H14F3N3O2 — CID 122064054

IUPAC(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncncc2-c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)13-8-22(7-12(13)15(23)24)14-11(6-20-9-21-14)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8H2,(H,23,24)/t12-,13-/m1/s1
InChIKeySQMCKADDONQOMY-CHWSQXEVSA-N
MW337.30 g/mol
LogP2.84
Rot. Bonds3

About (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064054) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064054
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ncncc2-c2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)13-8-22(7-12(13)15(23)24)14-11(6-20-9-21-14)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8H2,(H,23,24)/t12-,13-/m1/s1
InChIKeySQMCKADDONQOMY-CHWSQXEVSA-N
XLogP2.84
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-(5-phenylpyrimidin-4-yl)-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-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064054) is (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ncncc2-c2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SQMCKADDONQOMY-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)13-8-22(7-12(13)15(23)24)14-11(6-20-9-21-14)10-4-2-1-3-5-10/h1-6,9,12-13H,7-8H2,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.30 g/mol, XLogP of 2.84, 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-phenylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).