N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide

C21H21F3IN3O — CID 175489104

IUPACN-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide
SMILESCN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(I)c4)ccc32)CC1
InChIInChI=1S/C21H21F3IN3O/c1-27-6-8-28(9-7-27)19-12-21(23,24)16-11-14(3-4-15(16)19)26-20(29)13-2-5-17(22)18(25)10-13/h2-5,10-11,19H,6-9,12H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyOKUPJHPTAIGZKI-IBGZPJMESA-N
MW515.32 g/mol
LogP4.47
Rot. Bonds3

About N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide (PubChem CID 175489104) has the molecular formula C21H21F3IN3O and a molecular weight of 515.32 g/mol. Its IUPAC name is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide.

Molecular Properties

Compound NameN-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide
PubChem CID175489104
Molecular FormulaC21H21F3IN3O
Molecular Weight515.32 g/mol
Exact Mass515.07
IUPAC NameN-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide
SMILESCN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(I)c4)ccc32)CC1
InChIInChI=1S/C21H21F3IN3O/c1-27-6-8-28(9-7-27)19-12-21(23,24)16-11-14(3-4-15(16)19)26-20(29)13-2-5-17(22)18(25)10-13/h2-5,10-11,19H,6-9,12H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyOKUPJHPTAIGZKI-IBGZPJMESA-N
XLogP4.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide
CID 175489065
N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide
CID 86764619
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
CID 175489093
N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
CID 175489087
3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
CID 175489073
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
CID 166632463
3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide
CID 164571257
4-methyl-N-[8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 91539814
[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2-methylphenyl]boronic acid
CID 18960619
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4-fluorophenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 59250391
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
CID 129137402

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide?
The IUPAC name of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide (CID 175489104) is N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide.
What is the SMILES notation for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide?
The canonical SMILES for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide is CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(I)c4)ccc32)CC1.
What is the InChIKey of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide?
The InChIKey is OKUPJHPTAIGZKI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F3IN3O/c1-27-6-8-28(9-7-27)19-12-21(23,24)16-11-14(3-4-15(16)19)26-20(29)13-2-5-17(22)18(25)10-13/h2-5,10-11,19H,6-9,12H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide?
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide has a molecular weight of 515.32 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide is sourced from PubChem (CID 175489104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).