2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid

C23H22F3N5O2 — CID 177153173

IUPAC2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid
SMILESCc1cc(N2CCN(C(C(=O)O)c3ccccc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-19(29-21(28-15)17-7-8-18(27-14-17)23(24,25)26)30-9-11-31(12-10-30)20(22(32)33)16-5-3-2-4-6-16/h2-8,13-14,20H,9-12H2,1H3,(H,32,33)
InChIKeyPYTNGVITWXNYKR-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid

2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid (PubChem CID 177153173) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid
PubChem CID177153173
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid
SMILESCc1cc(N2CCN(C(C(=O)O)c3ccccc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H22F3N5O2/c1-15-13-19(29-21(28-15)17-7-8-18(27-14-17)23(24,25)26)30-9-11-31(12-10-30)20(22(32)33)16-5-3-2-4-6-16/h2-8,13-14,20H,9-12H2,1H3,(H,32,33)
InChIKeyPYTNGVITWXNYKR-UHFFFAOYSA-N
XLogP3.81
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid (CID 177153173) is 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid is Cc1cc(N2CCN(C(C(=O)O)c3ccccc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid?
The InChIKey is PYTNGVITWXNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-15-13-19(29-21(28-15)17-7-8-18(27-14-17)23(24,25)26)30-9-11-31(12-10-30)20(22(32)33)16-5-3-2-4-6-16/h2-8,13-14,20H,9-12H2,1H3,(H,32,33).
What are the key properties of 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid?
2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid has a molecular weight of 457.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 177153173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).