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

C20H22ClF6N3O — CID 150800208

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

6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 150800208) has the molecular formula C20H22ClF6N3O and a molecular weight of 469.86 g/mol. Its IUPAC name is 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 150800208
• Molecular Formula: C20H22ClF6N3O
• Molecular Weight: 469.86 g/mol
• Exact Mass: 469.14
• IUPAC Name: 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
• SMILES: Cc1cc(C(F)(F)F)n(CC2CCC(C3(C(N)=O)C=C(C(F)(F)F)C=CC3Cl)CC2)n1
• InChI: InChI=1S/C20H22ClF6N3O/c1-11-8-16(20(25,26)27)30(29-11)10-12-2-4-13(5-3-12)18(17(28)31)9-14(19(22,23)24)6-7-15(18)21/h6-9,12-13,15H,2-5,10H2,1H3,(H2,28,31)
• InChIKey: KFRMZKIECZUJFF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 60.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.86
LogP ≤ 5	5.15
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-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 150800208) is 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

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

The canonical SMILES for 6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is Cc1cc(C(F)(F)F)n(CC2CCC(C3(C(N)=O)C=C(C(F)(F)F)C=CC3Cl)CC2)n1.

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

The InChIKey is KFRMZKIECZUJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF6N3O/c1-11-8-16(20(25,26)27)30(29-11)10-12-2-4-13(5-3-12)18(17(28)31)9-14(19(22,23)24)6-7-15(18)21/h6-9,12-13,15H,2-5,10H2,1H3,(H2,28,31).

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

6-chloro-1-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 469.86 g/mol, XLogP of 5.15, 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-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 150800208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).