(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one

C36H30ClF2N3O — CID 118931048

IUPAC(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc(Cl)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C36H30ClF2N3O/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-26H,20-23H2/b18-17+
InChIKeyLJOJOXMZFXRINV-ISLYRVAYSA-N
MW594.11 g/mol
LogP8.85
Rot. Bonds8

About (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one

(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (PubChem CID 118931048) has the molecular formula C36H30ClF2N3O and a molecular weight of 594.11 g/mol. Its IUPAC name is (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
PubChem CID118931048
Molecular FormulaC36H30ClF2N3O
Molecular Weight594.11 g/mol
Exact Mass593.20
IUPAC Name(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1nc(Cl)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C36H30ClF2N3O/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-26H,20-23H2/b18-17+
InChIKeyLJOJOXMZFXRINV-ISLYRVAYSA-N
XLogP8.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-(3-methylbutyl)-5-phenylpyridine-3-carboxamide
CID 44524054
1-{[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}-4-(4-fluorobenzoyl)piperazine
CID 45970401
[4-[[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 45970439
1-{[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}-4-(2-fluorobenzoyl)piperazine
CID 45970451
[4-[[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 45970454
1-(4-{[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-A]pyridin-3-YL]methyl}piperazin-1-YL)-2-(4-fluorophenyl)ethan-1-one
CID 51066874
[4-[[2-(4-Chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 121309727
(E)-3-[3-(4-chlorophenyl)imidazo[1,5-a]pyridin-1-yl]-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 178319640
4-[2-[Bis-(3-fluoro-phenyl)-methyl]-5-(4-chloro-phenyl)-1-ethyl-1H-imidazol-4-yl]-pyridine
CID 11540343
(1E)-N-[6-benzoyl-3-(2-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685777
(1E)-N-[6-benzoyl-3-(3-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685780
(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685782

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (CID 118931048) is (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one is O=C(/C=C/c1nc(Cl)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.
What is the InChIKey of (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The InChIKey is LJOJOXMZFXRINV-ISLYRVAYSA-N. The full InChI is InChI=1S/C36H30ClF2N3O/c37-34-19-16-30(31(41-34)17-18-33(43)26-20-22-35(38,39)23-21-26)32-24-42(25-40-32)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-26H,20-23H2/b18-17+.
What are the key properties of (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
(E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one has a molecular weight of 594.11 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-chloro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 118931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).