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

C34H38F2N4O2 — CID 147326867

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

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 147326867) has the molecular formula C34H38F2N4O2 and a molecular weight of 572.70 g/mol. Its IUPAC name is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 147326867
• Molecular Formula: C34H38F2N4O2
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.30
• IUPAC Name: N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(CC3CCC(O)CC3)c2)CC1
• InChI: InChI=1S/C34H38F2N4O2/c1-39-10-12-40(13-11-39)29-6-9-31(26(19-29)15-22-3-7-30(41)8-4-22)34(42)38-33-32-18-23(2-5-25(32)21-37-33)14-24-16-27(35)20-28(36)17-24/h2,5-6,9,16-20,22,30,41H,3-4,7-8,10-15,21H2,1H3,(H,37,38,42)
• InChIKey: DAXAJIFFQXYSRY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 147326867) is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3=NCc4ccc(Cc5cc(F)cc(F)c5)cc43)c(CC3CCC(O)CC3)c2)CC1.

What is the InChIKey of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is DAXAJIFFQXYSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N4O2/c1-39-10-12-40(13-11-39)29-6-9-31(26(19-29)15-22-3-7-30(41)8-4-22)34(42)38-33-32-18-23(2-5-25(32)21-37-33)14-24-16-27(35)20-28(36)17-24/h2,5-6,9,16-20,22,30,41H,3-4,7-8,10-15,21H2,1H3,(H,37,38,42).

What are the key properties of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 572.70 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 147326867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).