2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid

C16H21F3N4O2 — CID 175435430

IUPAC2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-10-2-7-23(10)15-20-12(16(17,18)19)9-13(21-15)22-5-3-11(4-6-22)8-14(24)25/h9-11H,2-8H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyJWXAHCJBUINOGH-JTQLQIEISA-N
MW358.36 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid

2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid (PubChem CID 175435430) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid
PubChem CID175435430
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O2/c1-10-2-7-23(10)15-20-12(16(17,18)19)9-13(21-15)22-5-3-11(4-6-22)8-14(24)25/h9-11H,2-8H2,1H3,(H,24,25)/t10-/m0/s1
InChIKeyJWXAHCJBUINOGH-JTQLQIEISA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid (CID 175435430) is 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid is C[C@H]1CCN1c1nc(N2CCC(CC(=O)O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The InChIKey is JWXAHCJBUINOGH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-10-2-7-23(10)15-20-12(16(17,18)19)9-13(21-15)22-5-3-11(4-6-22)8-14(24)25/h9-11H,2-8H2,1H3,(H,24,25)/t10-/m0/s1.
What are the key properties of 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid?
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid has a molecular weight of 358.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 175435430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).