[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite

C28H32ClFN2O2 — CID 153330568

IUPAC[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite
SMILESC=C/C(=C\C(=C/C)c1ccnc(C(C)(C)C)c1)c1ccc(C(=O)N2CCC(OF)CC2)cc1Cl
InChIInChI=1S/C28H32ClFN2O2/c1-6-19(21-10-13-31-26(18-21)28(3,4)5)16-20(7-2)24-9-8-22(17-25(24)29)27(33)32-14-11-23(34-30)12-15-32/h6-10,13,16-18,23H,2,11-12,14-15H2,1,3-5H3/b19-6+,20-16+
InChIKeyZRXKZWCNZCSLCT-BMHLXSDOSA-N
MW483.03 g/mol
LogP7.21
Rot. Bonds6

About [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite

[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite (PubChem CID 153330568) has the molecular formula C28H32ClFN2O2 and a molecular weight of 483.03 g/mol. Its IUPAC name is [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite.

Molecular Properties

Compound Name[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite
PubChem CID153330568
Molecular FormulaC28H32ClFN2O2
Molecular Weight483.03 g/mol
Exact Mass482.21
IUPAC Name[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite
SMILESC=C/C(=C\C(=C/C)c1ccnc(C(C)(C)C)c1)c1ccc(C(=O)N2CCC(OF)CC2)cc1Cl
InChIInChI=1S/C28H32ClFN2O2/c1-6-19(21-10-13-31-26(18-21)28(3,4)5)16-20(7-2)24-9-8-22(17-25(24)29)27(33)32-14-11-23(34-30)12-15-32/h6-10,13,16-18,23H,2,11-12,14-15H2,1,3-5H3/b19-6+,20-16+
InChIKeyZRXKZWCNZCSLCT-BMHLXSDOSA-N
XLogP7.21
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite?
The IUPAC name of [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite (CID 153330568) is [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite.
What is the SMILES notation for [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite?
The canonical SMILES for [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite is C=C/C(=C\C(=C/C)c1ccnc(C(C)(C)C)c1)c1ccc(C(=O)N2CCC(OF)CC2)cc1Cl.
What is the InChIKey of [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite?
The InChIKey is ZRXKZWCNZCSLCT-BMHLXSDOSA-N. The full InChI is InChI=1S/C28H32ClFN2O2/c1-6-19(21-10-13-31-26(18-21)28(3,4)5)16-20(7-2)24-9-8-22(17-25(24)29)27(33)32-14-11-23(34-30)12-15-32/h6-10,13,16-18,23H,2,11-12,14-15H2,1,3-5H3/b19-6+,20-16+.
What are the key properties of [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite?
[1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite has a molecular weight of 483.03 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3E,5E)-5-(2-tert-butyl-4-pyridinyl)hepta-1,3,5-trien-3-yl]-3-chlorobenzoyl]piperidin-4-yl] hypofluorite is sourced from PubChem (CID 153330568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).