N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide

C29H27F2IN2O3 — CID 54739999

IUPACN-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide
SMILESO=C(NC1CCCCC1)/C(=C(\O)c1ccc(F)cc1F)N(Cc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C29H27F2IN2O3/c30-20-15-16-22(24(31)17-20)27(35)26(28(36)33-21-11-5-2-6-12-21)34(18-19-9-3-1-4-10-19)29(37)23-13-7-8-14-25(23)32/h1,3-4,7-10,13-17,21,35H,2,5-6,11-12,18H2,(H,33,36)/b27-26+
InChIKeyQOQNHVIGKTYNMU-CYYJNZCTSA-N
MW616.45 g/mol
LogP6.59
Rot. Bonds7

About N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide

N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide (PubChem CID 54739999) has the molecular formula C29H27F2IN2O3 and a molecular weight of 616.45 g/mol. Its IUPAC name is N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide
PubChem CID54739999
Molecular FormulaC29H27F2IN2O3
Molecular Weight616.45 g/mol
Exact Mass616.10
IUPAC NameN-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide
SMILESO=C(NC1CCCCC1)/C(=C(\O)c1ccc(F)cc1F)N(Cc1ccccc1)C(=O)c1ccccc1I
InChIInChI=1S/C29H27F2IN2O3/c30-20-15-16-22(24(31)17-20)27(35)26(28(36)33-21-11-5-2-6-12-21)34(18-19-9-3-1-4-10-19)29(37)23-13-7-8-14-25(23)32/h1,3-4,7-10,13-17,21,35H,2,5-6,11-12,18H2,(H,33,36)/b27-26+
InChIKeyQOQNHVIGKTYNMU-CYYJNZCTSA-N
XLogP6.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.45
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide
CID 78960880
N',N'-dibenzyl-N-cyclopentyloxamide
CID 108505966
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
N'-benzyl-N-cyclododecyl-N'-methyloxamide
CID 108517350
N-[2-(cycloheptylamino)ethyl]-2,4-difluorobenzamide;hydrochloride
CID 119620646
N-[5-amino-1-(cyclohexylamino)-1-oxopentan-2-yl]-N-cyclohexyl-2-iodobenzamide
CID 155771405
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108560102
N-[3-[2-(cyclopentylcarbamoyl)anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 30670029
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
1-[2-[benzyl(methyl)amino]ethyl]-3-cyclohexyl-2-methylguanidine
CID 110956986
2-(benzylamino)-N-cyclohexyl-2-sulfanylideneacetamide
CID 2976790

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide?
The IUPAC name of N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide (CID 54739999) is N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide.
What is the SMILES notation for N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide?
The canonical SMILES for N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide is O=C(NC1CCCCC1)/C(=C(\O)c1ccc(F)cc1F)N(Cc1ccccc1)C(=O)c1ccccc1I.
What is the InChIKey of N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide?
The InChIKey is QOQNHVIGKTYNMU-CYYJNZCTSA-N. The full InChI is InChI=1S/C29H27F2IN2O3/c30-20-15-16-22(24(31)17-20)27(35)26(28(36)33-21-11-5-2-6-12-21)34(18-19-9-3-1-4-10-19)29(37)23-13-7-8-14-25(23)32/h1,3-4,7-10,13-17,21,35H,2,5-6,11-12,18H2,(H,33,36)/b27-26+.
What are the key properties of N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide?
N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide has a molecular weight of 616.45 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-3-(cyclohexylamino)-1-(2,4-difluorophenyl)-1-hydroxy-3-oxoprop-1-en-2-yl]-2-iodobenzamide is sourced from PubChem (CID 54739999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).