4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid

C28H26Cl2F5N3O4 — CID 123311900

IUPAC4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid
SMILES[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)Cc1cc(F)cc(F)c1)/C(=N/C1CCC(C)(C(=O)O)CC1)C(F)F
InChIInChI=1S/C28H26Cl2F5N3O4/c1-28(27(41)42)4-2-18(3-5-28)37-24(25(34)35)19(11-36)26(40)38(12-14-6-15(31)8-16(32)7-14)13-22(39)23-20(29)9-17(33)10-21(23)30/h6-11,18-19,25,36H,2-5,12-13H2,1H3,(H,41,42)/b36-11+,37-24-
InChIKeyLMCGDBDUPMZASC-PSBJPPEVSA-N
MW634.43 g/mol
LogP6.63
Rot. Bonds11

About 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid

4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 123311900) has the molecular formula C28H26Cl2F5N3O4 and a molecular weight of 634.43 g/mol. Its IUPAC name is 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID123311900
Molecular FormulaC28H26Cl2F5N3O4
Molecular Weight634.43 g/mol
Exact Mass633.12
IUPAC Name4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid
SMILES[H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)Cc1cc(F)cc(F)c1)/C(=N/C1CCC(C)(C(=O)O)CC1)C(F)F
InChIInChI=1S/C28H26Cl2F5N3O4/c1-28(27(41)42)4-2-18(3-5-28)37-24(25(34)35)19(11-36)26(40)38(12-14-6-15(31)8-16(32)7-14)13-22(39)23-20(29)9-17(33)10-21(23)30/h6-11,18-19,25,36H,2-5,12-13H2,1H3,(H,41,42)/b36-11+,37-24-
InChIKeyLMCGDBDUPMZASC-PSBJPPEVSA-N
XLogP6.63
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.43
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid (CID 123311900) is 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid is [H]/N=C/C(C(=O)N(CC(=O)c1c(Cl)cc(F)cc1Cl)Cc1cc(F)cc(F)c1)/C(=N/C1CCC(C)(C(=O)O)CC1)C(F)F.
What is the InChIKey of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is LMCGDBDUPMZASC-PSBJPPEVSA-N. The full InChI is InChI=1S/C28H26Cl2F5N3O4/c1-28(27(41)42)4-2-18(3-5-28)37-24(25(34)35)19(11-36)26(40)38(12-14-6-15(31)8-16(32)7-14)13-22(39)23-20(29)9-17(33)10-21(23)30/h6-11,18-19,25,36H,2-5,12-13H2,1H3,(H,41,42)/b36-11+,37-24-.
What are the key properties of 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid?
4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 634.43 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(2,6-dichloro-4-fluorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]amino]-1,1-difluoro-3-methanimidoyl-4-oxobutan-2-ylidene]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 123311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).