N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide

C28H27F4N3O2 — CID 44528849

IUPACN-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F4N3O2/c1-2-6-27(36)34-22-10-13-24(14-11-22)37-16-5-15-35(19-21-7-3-4-8-26(21)29)23-12-9-20(18-33)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,34,36)
InChIKeyXJNBNVUGXJSMBS-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.93
Rot. Bonds11

About N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide

N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide (PubChem CID 44528849) has the molecular formula C28H27F4N3O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
PubChem CID44528849
Molecular FormulaC28H27F4N3O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC NameN-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2F)c2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H27F4N3O2/c1-2-6-27(36)34-22-10-13-24(14-11-22)37-16-5-15-35(19-21-7-3-4-8-26(21)29)23-12-9-20(18-33)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,34,36)
InChIKeyXJNBNVUGXJSMBS-UHFFFAOYSA-N
XLogP6.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
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 N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The IUPAC name of N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide (CID 44528849) is N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide.
What is the SMILES notation for N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The canonical SMILES for N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCCN(Cc2ccccc2F)c2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
The InChIKey is XJNBNVUGXJSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O2/c1-2-6-27(36)34-22-10-13-24(14-11-22)37-16-5-15-35(19-21-7-3-4-8-26(21)29)23-12-9-20(18-33)25(17-23)28(30,31)32/h3-4,7-14,17H,2,5-6,15-16,19H2,1H3,(H,34,36).
What are the key properties of N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide?
N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide has a molecular weight of 513.54 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-cyano-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)anilino]propoxy]phenyl]butanamide is sourced from PubChem (CID 44528849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).