N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide

C54H64F4N8O7 — CID 176578504

About N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide

N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide (PubChem CID 176578504) has the molecular formula C54H64F4N8O7 and a molecular weight of 1013.15 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide
• PubChem CID: 176578504
• Molecular Formula: C54H64F4N8O7
• Molecular Weight: 1013.15 g/mol
• Exact Mass: 1012.48
• IUPAC Name: N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide
• SMILES: O=C(NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCCN(C(=O)C(F)F)C2)c1F
• InChI: InChI=1S/C54H64F4N8O7/c55-44-16-15-34(31-45-40-11-4-5-12-41(40)51(69)61-60-45)30-43(44)52(70)65-28-26-63(27-29-65)46(67)33-62-22-17-37(18-23-62)73-38-19-24-64(25-20-38)53(71)48(35-8-2-1-3-9-35)59-50(68)42-14-6-13-39(47(42)56)36-10-7-21-66(32-36)54(72)49(57)58/h4-6,11-16,30,35-38,48-49H,1-3,7-10,17-29,31-33H2,(H,59,68)(H,61,69)
• InChIKey: NVKNRYFXJPOKJA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.15
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide (CID 176578504) is N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide is O=C(NC(C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1)C1CCCCC1)c1cccc(C2CCCN(C(=O)C(F)F)C2)c1F.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide?

The InChIKey is NVKNRYFXJPOKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F4N8O7/c55-44-16-15-34(31-45-40-11-4-5-12-41(40)51(69)61-60-45)30-43(44)52(70)65-28-26-63(27-29-65)46(67)33-62-22-17-37(18-23-62)73-38-19-24-64(25-20-38)53(71)48(35-8-2-1-3-9-35)59-50(68)42-14-6-13-39(47(42)56)36-10-7-21-66(32-36)54(72)49(57)58/h4-6,11-16,30,35-38,48-49H,1-3,7-10,17-29,31-33H2,(H,59,68)(H,61,69).

What are the key properties of N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide?

N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide has a molecular weight of 1013.15 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]-3-[1-(2,2-difluoroacetyl)piperidin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 176578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).