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

C22H20F3N5O2 — CID 177153155

IUPAC4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid
SMILESCc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H20F3N5O2/c1-14-12-19(28-20(27-14)16-4-7-18(26-13-16)22(23,24)25)30-10-8-29(9-11-30)17-5-2-15(3-6-17)21(31)32/h2-7,12-13H,8-11H2,1H3,(H,31,32)
InChIKeyLYDBEDNEGJFUSZ-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.89
Rot. Bonds4

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

4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid (PubChem CID 177153155) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid
PubChem CID177153155
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid
SMILESCc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C22H20F3N5O2/c1-14-12-19(28-20(27-14)16-4-7-18(26-13-16)22(23,24)25)30-10-8-29(9-11-30)17-5-2-15(3-6-17)21(31)32/h2-7,12-13H,8-11H2,1H3,(H,31,32)
InChIKeyLYDBEDNEGJFUSZ-UHFFFAOYSA-N
XLogP3.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid (CID 177153155) is 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid is Cc1cc(N2CCN(c3ccc(C(=O)O)cc3)CC2)nc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid?
The InChIKey is LYDBEDNEGJFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-14-12-19(28-20(27-14)16-4-7-18(26-13-16)22(23,24)25)30-10-8-29(9-11-30)17-5-2-15(3-6-17)21(31)32/h2-7,12-13H,8-11H2,1H3,(H,31,32).
What are the key properties of 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid?
4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid has a molecular weight of 443.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 177153155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).