N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine

C26H31F2N3 — CID 170175784

IUPACN-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/CCC)c1cnc(C)cc1N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H31F2N3/c1-4-6-21(7-5-12-29-3)24-18-30-19(2)15-26(24)31-13-10-20(11-14-31)16-22-8-9-23(27)17-25(22)28/h5,7-9,12,15,17-18,20H,3-4,6,10-11,13-14,16H2,1-2H3/b12-5-,21-7+
InChIKeyISJRASMFIGGEGL-WORBVMTCSA-N
MW423.55 g/mol
LogP6.53
Rot. Bonds8

About N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine

N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine (PubChem CID 170175784) has the molecular formula C26H31F2N3 and a molecular weight of 423.55 g/mol. Its IUPAC name is N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine
PubChem CID170175784
Molecular FormulaC26H31F2N3
Molecular Weight423.55 g/mol
Exact Mass423.25
IUPAC NameN-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine
SMILESC=N/C=C\C=C(/CCC)c1cnc(C)cc1N1CCC(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C26H31F2N3/c1-4-6-21(7-5-12-29-3)24-18-30-19(2)15-26(24)31-13-10-20(11-14-31)16-22-8-9-23(27)17-25(22)28/h5,7-9,12,15,17-18,20H,3-4,6,10-11,13-14,16H2,1-2H3/b12-5-,21-7+
InChIKeyISJRASMFIGGEGL-WORBVMTCSA-N
XLogP6.53
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine (CID 170175784) is N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine is C=N/C=C\C=C(/CCC)c1cnc(C)cc1N1CCC(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine?
The InChIKey is ISJRASMFIGGEGL-WORBVMTCSA-N. The full InChI is InChI=1S/C26H31F2N3/c1-4-6-21(7-5-12-29-3)24-18-30-19(2)15-26(24)31-13-10-20(11-14-31)16-22-8-9-23(27)17-25(22)28/h5,7-9,12,15,17-18,20H,3-4,6,10-11,13-14,16H2,1-2H3/b12-5-,21-7+.
What are the key properties of N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine?
N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine has a molecular weight of 423.55 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-4-[4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methyl-3-pyridinyl]hepta-1,3-dienyl]methanimine is sourced from PubChem (CID 170175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).