6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C20H24Cl2F3N3O — CID 151592134

About 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 151592134) has the molecular formula C20H24Cl2F3N3O and a molecular weight of 450.33 g/mol. Its IUPAC name is 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 151592134
• Molecular Formula: C20H24Cl2F3N3O
• Molecular Weight: 450.33 g/mol
• Exact Mass: 449.12
• IUPAC Name: 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
• SMILES: Cc1nn(CC2CCC(C3(C(N)=O)C=C(C(F)(F)F)C=CC3Cl)CC2)c(C)c1Cl
• InChI: InChI=1S/C20H24Cl2F3N3O/c1-11-17(22)12(2)28(27-11)10-13-3-5-14(6-4-13)19(18(26)29)9-15(20(23,24)25)7-8-16(19)21/h7-9,13-14,16H,3-6,10H2,1-2H3,(H2,26,29)
• InChIKey: QISHQABPELFBES-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 60.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.33
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 151592134) is 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is Cc1nn(CC2CCC(C3(C(N)=O)C=C(C(F)(F)F)C=CC3Cl)CC2)c(C)c1Cl.

What is the InChIKey of 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is QISHQABPELFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2F3N3O/c1-11-17(22)12(2)28(27-11)10-13-3-5-14(6-4-13)19(18(26)29)9-15(20(23,24)25)7-8-16(19)21/h7-9,13-14,16H,3-6,10H2,1-2H3,(H2,26,29).

What are the key properties of 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?

6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 450.33 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 151592134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).