[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide

C29H16F6N4O3 — CID 57313904

IUPAC[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
SMILESN#CNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(NC#N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H16F6N4O3/c30-28(31,32)23-13-19(38-15-36)5-11-25(23)41-21-7-1-17(2-8-21)27(40)18-3-9-22(10-4-18)42-26-12-6-20(39-16-37)14-24(26)29(33,34)35/h1-14,38-39H
InChIKeyLQIOBSHZIUJGCA-UHFFFAOYSA-N
MW582.46 g/mol
LogP8.33
Rot. Bonds8

About [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide

[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (PubChem CID 57313904) has the molecular formula C29H16F6N4O3 and a molecular weight of 582.46 g/mol. Its IUPAC name is [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.

Molecular Properties

Compound Name[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
PubChem CID57313904
Molecular FormulaC29H16F6N4O3
Molecular Weight582.46 g/mol
Exact Mass582.11
IUPAC Name[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
SMILESN#CNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(NC#N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C29H16F6N4O3/c30-28(31,32)23-13-19(38-15-36)5-11-25(23)41-21-7-1-17(2-8-21)27(40)18-3-9-22(10-4-18)42-26-12-6-20(39-16-37)14-24(26)29(33,34)35/h1-14,38-39H
InChIKeyLQIOBSHZIUJGCA-UHFFFAOYSA-N
XLogP8.33
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

bis[4-[3,5-bis[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]methanone
CID 141458746
[4-[2-[2-[2-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
CID 139665622
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674717
N-[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]-2,2-diphenylacetamide
CID 3963385
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
4-[4-(hydroxymethyl)phenoxy]-3-(trifluoromethyl)benzonitrile
CID 115468217
4-[4-methoxy-2-(trifluoromethyl)phenoxy]benzonitrile
CID 66790483
4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
CID 19782932

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The IUPAC name of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (CID 57313904) is [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.
What is the SMILES notation for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The canonical SMILES for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is N#CNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(NC#N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The InChIKey is LQIOBSHZIUJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N4O3/c30-28(31,32)23-13-19(38-15-36)5-11-25(23)41-21-7-1-17(2-8-21)27(40)18-3-9-22(10-4-18)42-26-12-6-20(39-16-37)14-24(26)29(33,34)35/h1-14,38-39H.
What are the key properties of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide has a molecular weight of 582.46 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is sourced from PubChem (CID 57313904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).