N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide

C27H25F3N4O — CID 149293464

IUPACN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(F)c2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-6-8-34(9-7-33)22-4-5-23(25(30)15-22)27(35)32-26-24-13-17(2-3-19(24)16-31-26)10-18-11-20(28)14-21(29)12-18/h2-5,11-15H,6-10,16H2,1H3,(H,31,32,35)
InChIKeyXVHXSBHQGBYKFS-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.14
Rot. Bonds4

About N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 149293464) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID149293464
Molecular FormulaC27H25F3N4O
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC NameN-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(F)c2)CC1
InChIInChI=1S/C27H25F3N4O/c1-33-6-8-34(9-7-33)22-4-5-23(25(30)15-22)27(35)32-26-24-13-17(2-3-19(24)16-31-26)10-18-11-20(28)14-21(29)12-18/h2-5,11-15H,6-10,16H2,1H3,(H,31,32,35)
InChIKeyXVHXSBHQGBYKFS-UHFFFAOYSA-N
XLogP4.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
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
3,5-dideuterio-N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide;3,5-dideuterio-N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-(oxan-4-ylmethyl)benzamide;N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 158954843
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
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
N-[5-[(3,5-difluorophenyl)methyl]-1H-indol-3-yl]-2-(methanesulfonamido)-4-(4-methylpiperazin-1-yl)benzamide
CID 155365230
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
3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 158954869
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide (CID 149293464) is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(F)c2)CC1.
What is the InChIKey of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is XVHXSBHQGBYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-33-6-8-34(9-7-33)22-4-5-23(25(30)15-22)27(35)32-26-24-13-17(2-3-19(24)16-31-26)10-18-11-20(28)14-21(29)12-18/h2-5,11-15H,6-10,16H2,1H3,(H,31,32,35).
What are the key properties of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide?
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 478.52 g/mol, XLogP of 4.14, 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]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 149293464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).