2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid

C22H19F3N4O3 — CID 59139785

IUPAC2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)16-3-1-2-4-18(16)32-15-8-11-29(12-9-15)19-6-5-14(13-27-19)20-26-10-7-17(28-20)21(30)31/h1-7,10,13,15H,8-9,11-12H2,(H,30,31)
InChIKeyGJQZWHMABSITJG-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.30
Rot. Bonds5

About 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid

2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid (PubChem CID 59139785) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid
PubChem CID59139785
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)16-3-1-2-4-18(16)32-15-8-11-29(12-9-15)19-6-5-14(13-27-19)20-26-10-7-17(28-20)21(30)31/h1-7,10,13,15H,8-9,11-12H2,(H,30,31)
InChIKeyGJQZWHMABSITJG-UHFFFAOYSA-N
XLogP4.30
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid (CID 59139785) is 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)n1.
What is the InChIKey of 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid?
The InChIKey is GJQZWHMABSITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)16-3-1-2-4-18(16)32-15-8-11-29(12-9-15)19-6-5-14(13-27-19)20-26-10-7-17(28-20)21(30)31/h1-7,10,13,15H,8-9,11-12H2,(H,30,31).
What are the key properties of 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid?
2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59139785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).