N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide

C27H26F2N4O — CID 146955895

IUPACN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c2)CC1
InChIInChI=1S/C27H26F2N4O/c1-32-7-9-33(10-8-32)24-4-2-3-20(15-24)27(34)31-26-25-14-18(5-6-21(25)17-30-26)11-19-12-22(28)16-23(29)13-19/h2-6,12-16H,7-11,17H2,1H3,(H,30,31,34)
InChIKeyAJPYAMOOYUWNFN-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.00
Rot. Bonds4

About N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 146955895) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID146955895
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c2)CC1
InChIInChI=1S/C27H26F2N4O/c1-32-7-9-33(10-8-32)24-4-2-3-20(15-24)27(34)31-26-25-14-18(5-6-21(25)17-30-26)11-19-12-22(28)16-23(29)13-19/h2-6,12-16H,7-11,17H2,1H3,(H,30,31,34)
InChIKeyAJPYAMOOYUWNFN-UHFFFAOYSA-N
XLogP4.00
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 147326867
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 152880361
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
CID 159388339
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
CID 159528313
3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 159704032
3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
CID 158954833
4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 158007086
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 157051416

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide (CID 146955895) is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c2)CC1.
What is the InChIKey of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is AJPYAMOOYUWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-32-7-9-33(10-8-32)24-4-2-3-20(15-24)27(34)31-26-25-14-18(5-6-21(25)17-30-26)11-19-12-22(28)16-23(29)13-19/h2-6,12-16H,7-11,17H2,1H3,(H,30,31,34).
What are the key properties of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide?
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 460.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 146955895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).