1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine

C22H30F2N2 — CID 145402546

IUPAC1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine
SMILESC=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1
InChIInChI=1S/C22H30F2N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3/b5-3-,18-6+
InChIKeyDDJIXFXPILPDDX-HXHGMITMSA-N
MW360.49 g/mol
LogP5.15
Rot. Bonds7

About 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine

1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine (PubChem CID 145402546) has the molecular formula C22H30F2N2 and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine.

Molecular Properties

Compound Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine
PubChem CID145402546
Molecular FormulaC22H30F2N2
Molecular Weight360.49 g/mol
Exact Mass360.24
IUPAC Name1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine
SMILESC=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1
InChIInChI=1S/C22H30F2N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3/b5-3-,18-6+
InChIKeyDDJIXFXPILPDDX-HXHGMITMSA-N
XLogP5.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139453629
1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine;N-(methylideneamino)methanimine
CID 145402545
(E)-[(2E)-5-methyl-2-[(Z)-3-(1-methylpiperidin-4-yl)prop-2-enylidene]-1-(2,2,2-trifluoroethyl)pyrrol-3-ylidene]methanamine
CID 156712281
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CID 170229587
(3E,5Z)-5-cyclopropyl-N-[(4E)-4-[[5-(difluoromethyl)-2-methylidene-1-pyridinyl]methylidene]-3-methylhex-1-en-2-yl]octa-3,5-dien-3-amine
CID 170359609
1-[(2,2-Difluorocyclopropyl)methyl]-4-(5-fluoro-2-methylcyclohexa-1,5-dien-1-yl)piperidine
CID 173051074
3-(1,1-difluoroethyl)-5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-2H-pyridine
CID 174264440
1-(2-fluoropropan-2-yl)-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-6,7,8,9-tetrahydropyrido[1,2-a]azepine
CID 174271096
1-[(3Z)-4-fluoro-5-methylhexa-1,3,5-trien-3-yl]-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 177974533
4-methyl-1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]piperidine
CID 143162418
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CID 147107152

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine?
The IUPAC name of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine (CID 145402546) is 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine.
What is the SMILES notation for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine?
The canonical SMILES for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine is C=C/C(=C\C=C/C)C1CCN(C2=CCN(CCC3CC3(F)F)C=C2)CC1.
What is the InChIKey of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine?
The InChIKey is DDJIXFXPILPDDX-HXHGMITMSA-N. The full InChI is InChI=1S/C22H30F2N2/c1-3-5-6-18(4-2)19-7-15-26(16-8-19)21-10-13-25(14-11-21)12-9-20-17-22(20,23)24/h3-6,10-11,13,19-20H,2,7-9,12,14-17H2,1H3/b5-3-,18-6+.
What are the key properties of 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine?
1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine has a molecular weight of 360.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluorocyclopropyl)ethyl]-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperidin-1-yl]-2H-pyridine is sourced from PubChem (CID 145402546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).