3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal

C19H18F3N3O2 — CID 174106696

IUPAC3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal
SMILESO=CC=CN1CCC(c2cccnc2Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)17-5-4-15(13-24-17)27-18-16(3-1-8-23-18)14-6-10-25(11-7-14)9-2-12-26/h1-5,8-9,12-14H,6-7,10-11H2
InChIKeyBWJPDALEZILPEB-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.18
Rot. Bonds5

About 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal

3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal (PubChem CID 174106696) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal
PubChem CID174106696
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal
SMILESO=CC=CN1CCC(c2cccnc2Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)17-5-4-15(13-24-17)27-18-16(3-1-8-23-18)14-6-10-25(11-7-14)9-2-12-26/h1-5,8-9,12-14H,6-7,10-11H2
InChIKeyBWJPDALEZILPEB-UHFFFAOYSA-N
XLogP4.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal?
The IUPAC name of 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal (CID 174106696) is 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal.
What is the SMILES notation for 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal?
The canonical SMILES for 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal is O=CC=CN1CCC(c2cccnc2Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal?
The InChIKey is BWJPDALEZILPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)17-5-4-15(13-24-17)27-18-16(3-1-8-23-18)14-6-10-25(11-7-14)9-2-12-26/h1-5,8-9,12-14H,6-7,10-11H2.
What are the key properties of 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal?
3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal has a molecular weight of 377.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]piperidin-1-yl]prop-2-enal is sourced from PubChem (CID 174106696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).