N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide

C28H25F6N3O3 — CID 44524658

IUPACN-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C28H25F6N3O3/c1-2-5-26(38)36-21-8-11-23(12-9-21)39-15-14-37(18-19-6-3-4-7-25(19)40-28(32,33)34)22-10-13-24(27(29,30)31)20(16-22)17-35/h3-4,6-13,16H,2,5,14-15,18H2,1H3,(H,36,38)
InChIKeyKQLOAMVUZDUGDD-UHFFFAOYSA-N
MW565.51 g/mol
LogP7.30
Rot. Bonds11

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

N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide (PubChem CID 44524658) has the molecular formula C28H25F6N3O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
PubChem CID44524658
Molecular FormulaC28H25F6N3O3
Molecular Weight565.51 g/mol
Exact Mass565.18
IUPAC NameN-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(OCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1
InChIInChI=1S/C28H25F6N3O3/c1-2-5-26(38)36-21-8-11-23(12-9-21)39-15-14-37(18-19-6-3-4-7-25(19)40-28(32,33)34)22-10-13-24(27(29,30)31)20(16-22)17-35/h3-4,6-13,16H,2,5,14-15,18H2,1H3,(H,36,38)
InChIKeyKQLOAMVUZDUGDD-UHFFFAOYSA-N
XLogP7.30
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide?
The IUPAC name of N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide (CID 44524658) is N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide.
What is the SMILES notation for N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide?
The canonical SMILES for N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide is CCCC(=O)Nc1ccc(OCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)cc1.
What is the InChIKey of N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide?
The InChIKey is KQLOAMVUZDUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O3/c1-2-5-26(38)36-21-8-11-23(12-9-21)39-15-14-37(18-19-6-3-4-7-25(19)40-28(32,33)34)22-10-13-24(27(29,30)31)20(16-22)17-35/h3-4,6-13,16H,2,5,14-15,18H2,1H3,(H,36,38).
What are the key properties of N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide?
N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide has a molecular weight of 565.51 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]ethoxy]phenyl]butanamide is sourced from PubChem (CID 44524658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).