3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

C₂₂H₂₅ClF₃N₃O₂ — CID 118119501

About 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide

3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 118119501) has the molecular formula C₂₂H₂₅ClF₃N₃O₂ and a molecular weight of 455.91 g/mol. Its IUPAC name is 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 118119501
• Molecular Formula: C₂₂H₂₅ClF₃N₃O₂
• Molecular Weight: 455.91 g/mol
• Exact Mass: 455.16
• IUPAC Name: 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide
• SMILES: O=CNC1CCCN(Cc2c(Cl)cc(C(=O)NCC3=CCCC=C3)cc2C(F)(F)F)C1
• InChI: InChI=1S/C22H25ClF3N3O2/c23-20-10-16(21(31)27-11-15-5-2-1-3-6-15)9-19(22(24,25)26)18(20)13-29-8-4-7-17(12-29)28-14-30/h2,5-6,9-10,14,17H,1,3-4,7-8,11-13H2,(H,27,31)(H,28,30)
• InChIKey: KQTQVKVUEMOTKE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide (CID 118119501) is 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is O=CNC1CCCN(Cc2c(Cl)cc(C(=O)NCC3=CCCC=C3)cc2C(F)(F)F)C1.

What is the InChIKey of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?

The InChIKey is KQTQVKVUEMOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2/c23-20-10-16(21(31)27-11-15-5-2-1-3-6-15)9-19(22(24,25)26)18(20)13-29-8-4-7-17(12-29)28-14-30/h2,5-6,9-10,14,17H,1,3-4,7-8,11-13H2,(H,27,31)(H,28,30).

What are the key properties of 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide?

3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 455.91 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(3-formamidopiperidin-1-yl)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118119501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118119501 — identifiers, structure, computed properties (public domain)

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