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

C26H20ClF6N3O2 — CID 44524657

IUPACN-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C26H20ClF6N3O2/c1-16(37)35-19-7-9-24(23(27)12-19)38-11-10-36(15-18-4-2-3-5-21(18)25(28,29)30)20-8-6-17(14-34)22(13-20)26(31,32)33/h2-9,12-13H,10-11,15H2,1H3,(H,35,37)
InChIKeyQQOFSPHLGXJJFY-UHFFFAOYSA-N
MW555.91 g/mol
LogP7.29
Rot. Bonds8

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

N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide (PubChem CID 44524657) has the molecular formula C26H20ClF6N3O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
PubChem CID44524657
Molecular FormulaC26H20ClF6N3O2
Molecular Weight555.91 g/mol
Exact Mass555.11
IUPAC NameN-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C26H20ClF6N3O2/c1-16(37)35-19-7-9-24(23(27)12-19)38-11-10-36(15-18-4-2-3-5-21(18)25(28,29)30)20-8-6-17(14-34)22(13-20)26(31,32)33/h2-9,12-13H,10-11,15H2,1H3,(H,35,37)
InChIKeyQQOFSPHLGXJJFY-UHFFFAOYSA-N
XLogP7.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide (CID 44524657) is N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide?
The InChIKey is QQOFSPHLGXJJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF6N3O2/c1-16(37)35-19-7-9-24(23(27)12-19)38-11-10-36(15-18-4-2-3-5-21(18)25(28,29)30)20-8-6-17(14-34)22(13-20)26(31,32)33/h2-9,12-13H,10-11,15H2,1H3,(H,35,37).
What are the key properties of N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide?
N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide has a molecular weight of 555.91 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 44524657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).