3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite

C26H29Cl2F4N3O4 — CID 91222078

IUPAC3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite
SMILESCNC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)NC)c1)c1cc(Cl)c(C)c(C(=O)NC)c1.FOC(F)(F)F
InChIInChI=1S/C25H29Cl2N3O3.CF4O/c1-14-19(24(32)29-4)10-16(12-21(14)26)18(8-6-7-9-23(31)28-3)17-11-20(25(33)30-5)15(2)22(27)13-17;2-1(3,4)6-5/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)(H,29,32)(H,30,33);
InChIKeyCCBORKSNGQXYCF-UHFFFAOYSA-N
MW594.43 g/mol
LogP6.08
Rot. Bonds8

About 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite

3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite (PubChem CID 91222078) has the molecular formula C26H29Cl2F4N3O4 and a molecular weight of 594.43 g/mol. Its IUPAC name is 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite.

Molecular Properties

Compound Name3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite
PubChem CID91222078
Molecular FormulaC26H29Cl2F4N3O4
Molecular Weight594.43 g/mol
Exact Mass593.15
IUPAC Name3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite
SMILESCNC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)NC)c1)c1cc(Cl)c(C)c(C(=O)NC)c1.FOC(F)(F)F
InChIInChI=1S/C25H29Cl2N3O3.CF4O/c1-14-19(24(32)29-4)10-16(12-21(14)26)18(8-6-7-9-23(31)28-3)17-11-20(25(33)30-5)15(2)22(27)13-17;2-1(3,4)6-5/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)(H,29,32)(H,30,33);
InChIKeyCCBORKSNGQXYCF-UHFFFAOYSA-N
XLogP6.08
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.43
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite?
The IUPAC name of 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite (CID 91222078) is 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite.
What is the SMILES notation for 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite?
The canonical SMILES for 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite is CNC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)NC)c1)c1cc(Cl)c(C)c(C(=O)NC)c1.FOC(F)(F)F.
What is the InChIKey of 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite?
The InChIKey is CCBORKSNGQXYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3.CF4O/c1-14-19(24(32)29-4)10-16(12-21(14)26)18(8-6-7-9-23(31)28-3)17-11-20(25(33)30-5)15(2)22(27)13-17;2-1(3,4)6-5/h8,10-13H,6-7,9H2,1-5H3,(H,28,31)(H,29,32)(H,30,33);.
What are the key properties of 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite?
3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite has a molecular weight of 594.43 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite is sourced from PubChem (CID 91222078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).