(3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H18F3N5O3 — CID 122063722

About (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063722) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 122063722
• Molecular Formula: C15H18F3N5O3
• Molecular Weight: 373.34 g/mol
• Exact Mass: 373.14
• IUPAC Name: (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: CN1CCN(c2cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncn2)CC1=O
• InChI: InChI=1S/C15H18F3N5O3/c1-21-2-3-22(7-13(21)24)11-4-12(20-8-19-11)23-5-9(14(25)26)10(6-23)15(16,17)18/h4,8-10H,2-3,5-7H2,1H3,(H,25,26)/t9-,10-/m1/s1
• InChIKey: NYYRTKJQRSHFRR-NXEZZACHSA-N
• XLogP: 0.45
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.34
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063722) is (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CN1CCN(c2cc(N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)ncn2)CC1=O.

What is the InChIKey of (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is NYYRTKJQRSHFRR-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-21-2-3-22(7-13(21)24)11-4-12(20-8-19-11)23-5-9(14(25)26)10(6-23)15(16,17)18/h4,8-10H,2-3,5-7H2,1H3,(H,25,26)/t9-,10-/m1/s1.

What are the key properties of (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).