4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid

C29H29ClF5N3O4 — CID 123399168

About 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid

4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid (PubChem CID 123399168) has the molecular formula C29H29ClF5N3O4 and a molecular weight of 614.01 g/mol. Its IUPAC name is 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 123399168
• Molecular Formula: C29H29ClF5N3O4
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.18
• IUPAC Name: 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid
• SMILES: [H]/N=C/C(C(=O)N(CC(=O)c1c(C)cc(C)cc1Cl)Cc1cc(F)cc(F)c1)/C(=N/C1CCC(C(=O)O)CC1)C(F)(F)F
• InChI: InChI=1S/C29H29ClF5N3O4/c1-15-7-16(2)25(23(30)8-15)24(39)14-38(13-17-9-19(31)11-20(32)10-17)27(40)22(12-36)26(29(33,34)35)37-21-5-3-18(4-6-21)28(41)42/h7-12,18,21-22,36H,3-6,13-14H2,1-2H3,(H,41,42)/b36-12+,37-26-
• InChIKey: NRNKTJNLWHEONR-USRZFJJVSA-N
• XLogP: 6.36
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid (CID 123399168) is 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid is [H]/N=C/C(C(=O)N(CC(=O)c1c(C)cc(C)cc1Cl)Cc1cc(F)cc(F)c1)/C(=N/C1CCC(C(=O)O)CC1)C(F)(F)F.

What is the InChIKey of 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid?

The InChIKey is NRNKTJNLWHEONR-USRZFJJVSA-N. The full InChI is InChI=1S/C29H29ClF5N3O4/c1-15-7-16(2)25(23(30)8-15)24(39)14-38(13-17-9-19(31)11-20(32)10-17)27(40)22(12-36)26(29(33,34)35)37-21-5-3-18(4-6-21)28(41)42/h7-12,18,21-22,36H,3-6,13-14H2,1-2H3,(H,41,42)/b36-12+,37-26-.

What are the key properties of 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid?

4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid has a molecular weight of 614.01 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1,1-trifluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123399168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).