tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane

C53H62F4N8O7 — CID 176579499

About tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane

tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane (PubChem CID 176579499) has the molecular formula C53H62F4N8O7 and a molecular weight of 999.12 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane
• PubChem CID: 176579499
• Molecular Formula: C53H62F4N8O7
• Molecular Weight: 999.12 g/mol
• Exact Mass: 998.47
• IUPAC Name: tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)Nc1cc(-c2cccc(CC(F)(F)F)c2)cnc1C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1
• InChI: InChI=1S/C51H56F4N8O7.C2H6/c1-50(2,3)70-49(68)57-43-28-35(34-8-6-7-33(25-34)29-51(53,54)55)30-56-45(43)48(67)62-19-15-37(16-20-62)69-36-13-17-60(18-14-36)31-44(64)61-21-23-63(24-22-61)47(66)40-26-32(11-12-41(40)52)27-42-38-9-4-5-10-39(38)46(65)59-58-42;1-2/h4-12,25-26,28,30,36-37H,13-24,27,29,31H2,1-3H3,(H,57,68)(H,59,65);1-2H3
• InChIKey: OQWBABSIHHNRFK-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 170.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.12
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane (CID 176579499) is tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1cc(-c2cccc(CC(F)(F)F)c2)cnc1C(=O)N1CCC(OC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane?

The InChIKey is OQWBABSIHHNRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56F4N8O7.C2H6/c1-50(2,3)70-49(68)57-43-28-35(34-8-6-7-33(25-34)29-51(53,54)55)30-56-45(43)48(67)62-19-15-37(16-20-62)69-36-13-17-60(18-14-36)31-44(64)61-21-23-63(24-22-61)47(66)40-26-32(11-12-41(40)52)27-42-38-9-4-5-10-39(38)46(65)59-58-42;1-2/h4-12,25-26,28,30,36-37H,13-24,27,29,31H2,1-3H3,(H,57,68)(H,59,65);1-2H3.

What are the key properties of tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane?

tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane has a molecular weight of 999.12 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carbonyl]-5-[3-(2,2,2-trifluoroethyl)phenyl]-3-pyridinyl]carbamate;ethane is sourced from PubChem (CID 176579499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).