N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C28H36ClN3O3 — CID 163985063

About N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 163985063) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
• PubChem CID: 163985063
• Molecular Formula: C28H36ClN3O3
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.24
• IUPAC Name: N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(CO)CC3)cc2)C(C)(C)C1OC1=CC(Cl)C(C#N)C=C1
• InChI: InChI=1S/C28H36ClN3O3/c1-27(2)25(28(3,4)26(27)35-22-10-7-20(16-30)23(29)15-22)31-24(34)19-5-8-21(9-6-19)32-13-11-18(17-33)12-14-32/h5-10,15,18,20,23,25-26,33H,11-14,17H2,1-4H3,(H,31,34)
• InChIKey: TVOOYWNIHXXKOS-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 163985063) is N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CO)CC3)cc2)C(C)(C)C1OC1=CC(Cl)C(C#N)C=C1.

What is the InChIKey of N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The InChIKey is TVOOYWNIHXXKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-27(2)25(28(3,4)26(27)35-22-10-7-20(16-30)23(29)15-22)31-24(34)19-5-8-21(9-6-19)32-13-11-18(17-33)12-14-32/h5-10,15,18,20,23,25-26,33H,11-14,17H2,1-4H3,(H,31,34).

What are the key properties of N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 498.07 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanocyclohexa-1,5-dien-1-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 163985063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).