2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

C22H25ClF3N3O — CID 87301652

About 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide

2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (PubChem CID 87301652) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
• PubChem CID: 87301652
• Molecular Formula: C22H25ClF3N3O
• Molecular Weight: 439.91 g/mol
• Exact Mass: 439.16
• IUPAC Name: 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide
• SMILES: Cc1ccnc(C)c1NCC1CCC(NC(=O)c2c(F)c(C)c(F)c(F)c2Cl)CC1
• InChI: InChI=1S/C22H25ClF3N3O/c1-11-8-9-27-13(3)21(11)28-10-14-4-6-15(7-5-14)29-22(30)16-17(23)20(26)19(25)12(2)18(16)24/h8-9,14-15,28H,4-7,10H2,1-3H3,(H,29,30)
• InChIKey: CTNBBRFBQPICFZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.91
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?

The IUPAC name of 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide (CID 87301652) is 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?

The canonical SMILES for 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is Cc1ccnc(C)c1NCC1CCC(NC(=O)c2c(F)c(C)c(F)c(F)c2Cl)CC1.

What is the InChIKey of 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?

The InChIKey is CTNBBRFBQPICFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-11-8-9-27-13(3)21(11)28-10-14-4-6-15(7-5-14)29-22(30)16-17(23)20(26)19(25)12(2)18(16)24/h8-9,14-15,28H,4-7,10H2,1-3H3,(H,29,30).

What are the key properties of 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide?

2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide has a molecular weight of 439.91 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[[(2,4-dimethyl-3-pyridinyl)amino]methyl]cyclohexyl]-3,4,6-trifluoro-5-methylbenzamide is sourced from PubChem (CID 87301652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).