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

C27H22ClF6N3O3 — CID 44524656

IUPACN-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C27H22ClF6N3O3/c1-17(38)36-20-7-10-25(23(28)14-20)39-12-4-11-37(16-18-5-2-3-6-24(18)40-27(32,33)34)21-8-9-22(26(29,30)31)19(13-21)15-35/h2-3,5-10,13-14H,4,11-12,16H2,1H3,(H,36,38)
InChIKeyRGIYUSXOGRQDEZ-UHFFFAOYSA-N
MW585.93 g/mol
LogP7.56
Rot. Bonds10

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

N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide (PubChem CID 44524656) has the molecular formula C27H22ClF6N3O3 and a molecular weight of 585.93 g/mol. Its IUPAC name is N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide
PubChem CID44524656
Molecular FormulaC27H22ClF6N3O3
Molecular Weight585.93 g/mol
Exact Mass585.13
IUPAC NameN-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCN(Cc2ccccc2OC(F)(F)F)c2ccc(C(F)(F)F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C27H22ClF6N3O3/c1-17(38)36-20-7-10-25(23(28)14-20)39-12-4-11-37(16-18-5-2-3-6-24(18)40-27(32,33)34)21-8-9-22(26(29,30)31)19(13-21)15-35/h2-3,5-10,13-14H,4,11-12,16H2,1H3,(H,36,38)
InChIKeyRGIYUSXOGRQDEZ-UHFFFAOYSA-N
XLogP7.56
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.93
LogP ≤ 57.56
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-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide (CID 44524656) is N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCCN(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-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide?
The InChIKey is RGIYUSXOGRQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF6N3O3/c1-17(38)36-20-7-10-25(23(28)14-20)39-12-4-11-37(16-18-5-2-3-6-24(18)40-27(32,33)34)21-8-9-22(26(29,30)31)19(13-21)15-35/h2-3,5-10,13-14H,4,11-12,16H2,1H3,(H,36,38).
What are the key properties of N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide?
N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide has a molecular weight of 585.93 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-[3-cyano-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)anilino]propoxy]phenyl]acetamide is sourced from PubChem (CID 44524656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).