5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

C24H23ClF3N3O — CID 90732807

IUPAC5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
SMILESCc1cn(-c2ccc(C=C(CCCCl)C(=O)NC(C)c3ccc(F)cc3F)cc2F)cn1
InChIInChI=1S/C24H23ClF3N3O/c1-15-13-31(14-29-15)23-8-5-17(11-22(23)28)10-18(4-3-9-25)24(32)30-16(2)20-7-6-19(26)12-21(20)27/h5-8,10-14,16H,3-4,9H2,1-2H3,(H,30,32)
InChIKeyBTQYZYMRZVTVER-UHFFFAOYSA-N
MW461.92 g/mol
LogP5.88
Rot. Bonds8

About 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (PubChem CID 90732807) has the molecular formula C24H23ClF3N3O and a molecular weight of 461.92 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
PubChem CID90732807
Molecular FormulaC24H23ClF3N3O
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Name5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
SMILESCc1cn(-c2ccc(C=C(CCCCl)C(=O)NC(C)c3ccc(F)cc3F)cc2F)cn1
InChIInChI=1S/C24H23ClF3N3O/c1-15-13-31(14-29-15)23-8-5-17(11-22(23)28)10-18(4-3-9-25)24(32)30-16(2)20-7-6-19(26)12-21(20)27/h5-8,10-14,16H,3-4,9H2,1-2H3,(H,30,32)
InChIKeyBTQYZYMRZVTVER-UHFFFAOYSA-N
XLogP5.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4S)-5-chloro-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methylpentanoyl chloride
CID 142757570
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methanol
CID 91758264
N-[1-(2,4-difluorophenyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 47992538
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 66960251
(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide
CID 66961095
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
3-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 43035582
N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 42903005
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992980

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?
The IUPAC name of 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (CID 90732807) is 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.
What is the SMILES notation for 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?
The canonical SMILES for 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is Cc1cn(-c2ccc(C=C(CCCCl)C(=O)NC(C)c3ccc(F)cc3F)cc2F)cn1.
What is the InChIKey of 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?
The InChIKey is BTQYZYMRZVTVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O/c1-15-13-31(14-29-15)23-8-5-17(11-22(23)28)10-18(4-3-9-25)24(32)30-16(2)20-7-6-19(26)12-21(20)27/h5-8,10-14,16H,3-4,9H2,1-2H3,(H,30,32).
What are the key properties of 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?
5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide has a molecular weight of 461.92 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,4-difluorophenyl)ethyl]-2-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is sourced from PubChem (CID 90732807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).