(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C15H18F3N5O3 — CID 175531054

IUPAC(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C15H18F3N5O3/c16-15(17,18)11-7-19-13(20-8-11)22-5-3-21(4-6-22)12(24)10-1-2-23(9-10)14(25)26/h7-8,10H,1-6,9H2,(H,25,26)/t10-/m0/s1
InChIKeyHWQHWNKKACUEDX-JTQLQIEISA-N
MW373.34 g/mol
LogP1.14
Rot. Bonds2

About (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 175531054) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID175531054
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C15H18F3N5O3/c16-15(17,18)11-7-19-13(20-8-11)22-5-3-21(4-6-22)12(24)10-1-2-23(9-10)14(25)26/h7-8,10H,1-6,9H2,(H,25,26)/t10-/m0/s1
InChIKeyHWQHWNKKACUEDX-JTQLQIEISA-N
XLogP1.14
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate
CID 175531002
3-methyl-1-[2-oxo-2-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethyl]-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354341
phenyl-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 171778996
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 168798772
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118022948
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
tert-butyl 4-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperazine-1-carboxylate
CID 171493560
5-(trifluoromethyl)-4-[[(2S)-1-[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 167472140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 175531054) is (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HWQHWNKKACUEDX-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3N5O3/c16-15(17,18)11-7-19-13(20-8-11)22-5-3-21(4-6-22)12(24)10-1-2-23(9-10)14(25)26/h7-8,10H,1-6,9H2,(H,25,26)/t10-/m0/s1.
What are the key properties of (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 373.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175531054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).