(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

C36H31F2N3O — CID 118917139

IUPAC(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C36H31F2N3O/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-19,24-27H,20-23H2/b19-18+
InChIKeyCULITFDNPKLPEP-VHEBQXMUSA-N
MW559.66 g/mol
LogP8.19
Rot. Bonds8

About (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118917139) has the molecular formula C36H31F2N3O and a molecular weight of 559.66 g/mol. Its IUPAC name is (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
PubChem CID118917139
Molecular FormulaC36H31F2N3O
Molecular Weight559.66 g/mol
Exact Mass559.24
IUPAC Name(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C36H31F2N3O/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-19,24-27H,20-23H2/b19-18+
InChIKeyCULITFDNPKLPEP-VHEBQXMUSA-N
XLogP8.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 118917139) is (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.
What is the InChIKey of (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is CULITFDNPKLPEP-VHEBQXMUSA-N. The full InChI is InChI=1S/C36H31F2N3O/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-19,24-27H,20-23H2/b19-18+.
What are the key properties of (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 559.66 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118917139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).