1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C26H27F5N6O — CID 123351196

About 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 123351196) has the molecular formula C26H27F5N6O and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
• PubChem CID: 123351196
• Molecular Formula: C26H27F5N6O
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
• SMILES: C=NCC1CC(NCc2c(F)cccc2F)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C26H27F5N6O/c1-33-12-15-11-18(34-13-19-21(27)3-2-4-22(19)28)9-10-23(15)37-14-20(24(32)38)25(36-37)35-17-7-5-16(6-8-17)26(29,30)31/h2-8,14-15,18,23,34H,1,9-13H2,(H2,32,38)(H,35,36)
• InChIKey: BKIMCPSSIKZAQC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 97.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The IUPAC name of 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 123351196) is 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is C=NCC1CC(NCc2c(F)cccc2F)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The InChIKey is BKIMCPSSIKZAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N6O/c1-33-12-15-11-18(34-13-19-21(27)3-2-4-22(19)28)9-10-23(15)37-14-20(24(32)38)25(36-37)35-17-7-5-16(6-8-17)26(29,30)31/h2-8,14-15,18,23,34H,1,9-13H2,(H2,32,38)(H,35,36).

What are the key properties of 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 534.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-difluorophenyl)methylamino]-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 123351196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).