N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide

C26H16Cl2F9N5O — CID 147052446

IUPACN-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(/C(N)=C/N(N)c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C26H16Cl2F9N5O/c27-18-9-16(23(29,25(32,33)34)24(30,31)26(35,36)37)10-19(28)21(18)42(40)12-20(39)15-2-1-3-17(8-15)41-22(43)14-6-4-13(11-38)5-7-14/h1-10,12H,39-40H2,(H,41,43)/b20-12-
InChIKeyBBOVCTLDVWNYMG-NDENLUEZSA-N
MW656.34 g/mol
LogP7.68
Rot. Bonds7

About N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide

N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide (PubChem CID 147052446) has the molecular formula C26H16Cl2F9N5O and a molecular weight of 656.34 g/mol. Its IUPAC name is N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide
PubChem CID147052446
Molecular FormulaC26H16Cl2F9N5O
Molecular Weight656.34 g/mol
Exact Mass655.06
IUPAC NameN-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)Nc2cccc(/C(N)=C/N(N)c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3Cl)c2)cc1
InChIInChI=1S/C26H16Cl2F9N5O/c27-18-9-16(23(29,25(32,33)34)24(30,31)26(35,36)37)10-19(28)21(18)42(40)12-20(39)15-2-1-3-17(8-15)41-22(43)14-6-4-13(11-38)5-7-14/h1-10,12H,39-40H2,(H,41,43)/b20-12-
InChIKeyBBOVCTLDVWNYMG-NDENLUEZSA-N
XLogP7.68
TPSA108.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.34
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
1-N-(4-cyanophenyl)-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050204
4-cyano-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684239
4-cyano-5-[(4-cyano-2-methylbenzoyl)amino]-5-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-fluorocyclohexa-1,3-diene-1-carboxamide
CID 142797418
3-[(4-cyanobenzoyl)amino]-N-cyclopropylbenzamide
CID 16567527
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
CID 68711475
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
N-(3-cyanophenyl)-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 11381576
3-[[4-(trifluoromethyl)benzoyl]amino]benzoyl chloride
CID 23150017
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
4-cyano-N-(3-methylsulfanylphenyl)benzamide
CID 2665655

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide?
The IUPAC name of N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide (CID 147052446) is N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide.
What is the SMILES notation for N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide?
The canonical SMILES for N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)Nc2cccc(/C(N)=C/N(N)c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3Cl)c2)cc1.
What is the InChIKey of N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide?
The InChIKey is BBOVCTLDVWNYMG-NDENLUEZSA-N. The full InChI is InChI=1S/C26H16Cl2F9N5O/c27-18-9-16(23(29,25(32,33)34)24(30,31)26(35,36)37)10-19(28)21(18)42(40)12-20(39)15-2-1-3-17(8-15)41-22(43)14-6-4-13(11-38)5-7-14/h1-10,12H,39-40H2,(H,41,43)/b20-12-.
What are the key properties of N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide?
N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide has a molecular weight of 656.34 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide is sourced from PubChem (CID 147052446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).