1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one

C22H26F2N2O2 — CID 169205161

IUPAC1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(/C(=C/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C22H26F2N2O2/c1-5-7-8-19(17-11-13-26(14-12-17)21(27)6-2)16(3)28-18-9-10-20(25-15-18)22(4,23)24/h5-10,15,17H,2-3,11-14H2,1,4H3/b7-5-,19-8+
InChIKeyFDOYWNGYGFGAEX-WWUDHOGVSA-N
MW388.46 g/mol
LogP5.01
Rot. Bonds7

About 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 169205161) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID169205161
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(/C(=C/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C22H26F2N2O2/c1-5-7-8-19(17-11-13-26(14-12-17)21(27)6-2)16(3)28-18-9-10-20(25-15-18)22(4,23)24/h5-10,15,17H,2-3,11-14H2,1,4H3/b7-5-,19-8+
InChIKeyFDOYWNGYGFGAEX-WWUDHOGVSA-N
XLogP5.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 169205161) is 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(/C(=C/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1.
What is the InChIKey of 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FDOYWNGYGFGAEX-WWUDHOGVSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-5-7-8-19(17-11-13-26(14-12-17)21(27)6-2)16(3)28-18-9-10-20(25-15-18)22(4,23)24/h5-10,15,17H,2-3,11-14H2,1,4H3/b7-5-,19-8+.
What are the key properties of 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z,5Z)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]hepta-1,3,5-trien-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).