N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide

C26H18ClF6N5O3 — CID 160534889

About N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 160534889) has the molecular formula C26H18ClF6N5O3 and a molecular weight of 597.90 g/mol. Its IUPAC name is N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
• PubChem CID: 160534889
• Molecular Formula: C26H18ClF6N5O3
• Molecular Weight: 597.90 g/mol
• Exact Mass: 597.10
• IUPAC Name: N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide
• SMILES: COc1cc(OC)cc(-n2nc(C(F)(F)F)cc2N=C(NC(=O)c2ccc(F)c(F)c2)Nc2cc(F)cc(Cl)c2)c1
• InChI: InChI=1S/C26H18ClF6N5O3/c1-40-18-9-17(10-19(11-18)41-2)38-23(12-22(37-38)26(31,32)33)35-25(34-16-7-14(27)6-15(28)8-16)36-24(39)13-3-4-20(29)21(30)5-13/h3-12H,1-2H3,(H2,34,35,36,39)
• InChIKey: QWAHWLDGRZIGJV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.90
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide?

The IUPAC name of N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 160534889) is N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide.

What is the SMILES notation for N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide?

The canonical SMILES for N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide is COc1cc(OC)cc(-n2nc(C(F)(F)F)cc2N=C(NC(=O)c2ccc(F)c(F)c2)Nc2cc(F)cc(Cl)c2)c1.

What is the InChIKey of N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide?

The InChIKey is QWAHWLDGRZIGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N5O3/c1-40-18-9-17(10-19(11-18)41-2)38-23(12-22(37-38)26(31,32)33)35-25(34-16-7-14(27)6-15(28)8-16)36-24(39)13-3-4-20(29)21(30)5-13/h3-12H,1-2H3,(H2,34,35,36,39).

What are the key properties of N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide?

N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 597.90 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N-(3-chloro-5-fluorophenyl)-N'-[1-(3,5-dimethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 160534889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).