N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide

C28H24ClF6N3O3 — CID 44524655

IUPACN-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C28H24ClF6N3O3/c1-18(39)37-21-8-11-26(24(29)15-21)40-13-5-4-12-38(17-19-6-2-3-7-25(19)41-28(33,34)35)22-9-10-23(27(30,31)32)20(14-22)16-36/h2-3,6-11,14-15H,4-5,12-13,17H2,1H3,(H,37,39)
InChIKeyZONPGFJVAOCZFE-UHFFFAOYSA-N
MW599.96 g/mol
LogP7.95
Rot. Bonds11

About N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide

N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide (PubChem CID 44524655) has the molecular formula C28H24ClF6N3O3 and a molecular weight of 599.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide
PubChem CID44524655
Molecular FormulaC28H24ClF6N3O3
Molecular Weight599.96 g/mol
Exact Mass599.14
IUPAC NameN-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C28H24ClF6N3O3/c1-18(39)37-21-8-11-26(24(29)15-21)40-13-5-4-12-38(17-19-6-2-3-7-25(19)41-28(33,34)35)22-9-10-23(27(30,31)32)20(14-22)16-36/h2-3,6-11,14-15H,4-5,12-13,17H2,1H3,(H,37,39)
InChIKeyZONPGFJVAOCZFE-UHFFFAOYSA-N
XLogP7.95
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide (CID 44524655) is N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide?
The InChIKey is ZONPGFJVAOCZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF6N3O3/c1-18(39)37-21-8-11-26(24(29)15-21)40-13-5-4-12-38(17-19-6-2-3-7-25(19)41-28(33,34)35)22-9-10-23(27(30,31)32)20(14-22)16-36/h2-3,6-11,14-15H,4-5,12-13,17H2,1H3,(H,37,39).
What are the key properties of N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide?
N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide has a molecular weight of 599.96 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]butoxy]phenyl]acetamide is sourced from PubChem (CID 44524655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).