N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide

C23H22F3N3O2S — CID 174169161

IUPACN-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
SMILESN#Cc1ccc(C(/C=C/CC(N)C(F)CCNC=O)=C(/S)c2ccc(O)c(F)c2)cc1F
InChIInChI=1S/C23H22F3N3O2S/c24-18(8-9-29-13-30)21(28)3-1-2-17(14-4-5-16(12-27)19(25)10-14)23(32)15-6-7-22(31)20(26)11-15/h1-2,4-7,10-11,13,18,21,31-32H,3,8-9,28H2,(H,29,30)/b2-1+,23-17+
InChIKeyDCJOGUQKUCAXAO-RFLDDRCNSA-N
MW461.51 g/mol
LogP4.09
Rot. Bonds10

About N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide

N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide (PubChem CID 174169161) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide.

Molecular Properties

Compound NameN-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
PubChem CID174169161
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC NameN-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
SMILESN#Cc1ccc(C(/C=C/CC(N)C(F)CCNC=O)=C(/S)c2ccc(O)c(F)c2)cc1F
InChIInChI=1S/C23H22F3N3O2S/c24-18(8-9-29-13-30)21(28)3-1-2-17(14-4-5-16(12-27)19(25)10-14)23(32)15-6-7-22(31)20(26)11-15/h1-2,4-7,10-11,13,18,21,31-32H,3,8-9,28H2,(H,29,30)/b2-1+,23-17+
InChIKeyDCJOGUQKUCAXAO-RFLDDRCNSA-N
XLogP4.09
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide?
The IUPAC name of N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide (CID 174169161) is N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide.
What is the SMILES notation for N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide?
The canonical SMILES for N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide is N#Cc1ccc(C(/C=C/CC(N)C(F)CCNC=O)=C(/S)c2ccc(O)c(F)c2)cc1F.
What is the InChIKey of N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide?
The InChIKey is DCJOGUQKUCAXAO-RFLDDRCNSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c24-18(8-9-29-13-30)21(28)3-1-2-17(14-4-5-16(12-27)19(25)10-14)23(32)15-6-7-22(31)20(26)11-15/h1-2,4-7,10-11,13,18,21,31-32H,3,8-9,28H2,(H,29,30)/b2-1+,23-17+.
What are the key properties of N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide?
N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide has a molecular weight of 461.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide is sourced from PubChem (CID 174169161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).