N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide

C50H58ClFN10O6 — CID 174166519

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 174166519) has the molecular formula C50H58ClFN10O6 and a molecular weight of 949.53 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 174166519
• Molecular Formula: C50H58ClFN10O6
• Molecular Weight: 949.53 g/mol
• Exact Mass: 948.42
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CC4(F)CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C50H58ClFN10O6/c1-48(2)46(49(3,4)47(48)68-36-11-7-33(29-53)38(51)28-36)55-42(64)31-5-8-34(9-6-31)60-25-23-58(24-26-60)30-50(52)17-21-61(22-18-50)44(66)32-15-19-59(20-16-32)35-10-12-39-37(27-35)45(67)62(57-56-39)40-13-14-41(63)54-43(40)65/h5-12,27-28,32,40,46-47H,13-26,30H2,1-4H3,(H,55,64)(H,54,63,65)
• InChIKey: FOHOLBULSAQJIG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 186.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 174166519) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4(F)CCN(C(=O)C5CCN(c6ccc7nnn(C8CCC(=O)NC8=O)c(=O)c7c6)CC5)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is FOHOLBULSAQJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58ClFN10O6/c1-48(2)46(49(3,4)47(48)68-36-11-7-33(29-53)38(51)28-36)55-42(64)31-5-8-34(9-6-31)60-25-23-58(24-26-60)30-50(52)17-21-61(22-18-50)44(66)32-15-19-59(20-16-32)35-10-12-39-37(27-35)45(67)62(57-56-39)40-13-14-41(63)54-43(40)65/h5-12,27-28,32,40,46-47H,13-26,30H2,1-4H3,(H,55,64)(H,54,63,65).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 949.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]piperidine-4-carbonyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 174166519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).