2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide

C23H22ClF3N4O — CID 87370595

About 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide

2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide (PubChem CID 87370595) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide
• PubChem CID: 87370595
• Molecular Formula: C23H22ClF3N4O
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide
• SMILES: Cc1c(F)c(F)c(Cl)c(C(=O)NC2CCC(Cn3ccc(-c4ccncc4)n3)CC2)c1F
• InChI: InChI=1S/C23H22ClF3N4O/c1-13-20(25)18(19(24)22(27)21(13)26)23(32)29-16-4-2-14(3-5-16)12-31-11-8-17(30-31)15-6-9-28-10-7-15/h6-11,14,16H,2-5,12H2,1H3,(H,29,32)
• InChIKey: ZSPRWJDFJOGEQP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide?

The IUPAC name of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide (CID 87370595) is 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide.

What is the SMILES notation for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide?

The canonical SMILES for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide is Cc1c(F)c(F)c(Cl)c(C(=O)NC2CCC(Cn3ccc(-c4ccncc4)n3)CC2)c1F.

What is the InChIKey of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide?

The InChIKey is ZSPRWJDFJOGEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-13-20(25)18(19(24)22(27)21(13)26)23(32)29-16-4-2-14(3-5-16)12-31-11-8-17(30-31)15-6-9-28-10-7-15/h6-11,14,16H,2-5,12H2,1H3,(H,29,32).

What are the key properties of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide?

2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide has a molecular weight of 462.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[(3-pyridin-4-ylpyrazol-1-yl)methyl]cyclohexyl]benzamide is sourced from PubChem (CID 87370595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).