2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid

C19H19F3N4O3 — CID 170161284

IUPAC2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(c2nccnc2Oc2ccc(C(F)(F)F)nc2)CC1)C(=O)O
InChIInChI=1S/C19H19F3N4O3/c1-12(18(27)28)11-26-8-4-13(5-9-26)16-17(24-7-6-23-16)29-14-2-3-15(25-10-14)19(20,21)22/h2-3,6-7,10,13H,1,4-5,8-9,11H2,(H,27,28)
InChIKeyCDLVRMUXQBKBLC-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.50
Rot. Bonds6

About 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid

2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid (PubChem CID 170161284) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid
PubChem CID170161284
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1CCC(c2nccnc2Oc2ccc(C(F)(F)F)nc2)CC1)C(=O)O
InChIInChI=1S/C19H19F3N4O3/c1-12(18(27)28)11-26-8-4-13(5-9-26)16-17(24-7-6-23-16)29-14-2-3-15(25-10-14)19(20,21)22/h2-3,6-7,10,13H,1,4-5,8-9,11H2,(H,27,28)
InChIKeyCDLVRMUXQBKBLC-UHFFFAOYSA-N
XLogP3.50
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid (CID 170161284) is 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid is C=C(CN1CCC(c2nccnc2Oc2ccc(C(F)(F)F)nc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is CDLVRMUXQBKBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-12(18(27)28)11-26-8-4-13(5-9-26)16-17(24-7-6-23-16)29-14-2-3-15(25-10-14)19(20,21)22/h2-3,6-7,10,13H,1,4-5,8-9,11H2,(H,27,28).
What are the key properties of 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid?
2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 408.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrazin-2-yl]piperidin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 170161284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).