(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C28H30F5N5O3S — CID 159505904

IUPAC(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)CCCN=[N+]=[N-])C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F
InChIInChI=1S/C28H30F5N5O3S/c1-19-13-20(5-7-25(19)29)14-22-17-38(42(40,41)12-4-11-37(2)10-3-9-35-36-34)18-23(27(22)39)15-21-6-8-26(30)24(16-21)28(31,32)33/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3/b22-14+,23-15+
InChIKeyLZZFQHNQEXVIMV-HOFJZWJUSA-N
MW611.64 g/mol
LogP6.00
Rot. Bonds11

About (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 159505904) has the molecular formula C28H30F5N5O3S and a molecular weight of 611.64 g/mol. Its IUPAC name is (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID159505904
Molecular FormulaC28H30F5N5O3S
Molecular Weight611.64 g/mol
Exact Mass611.20
IUPAC Name(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)CCCN=[N+]=[N-])C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F
InChIInChI=1S/C28H30F5N5O3S/c1-19-13-20(5-7-25(19)29)14-22-17-38(42(40,41)12-4-11-37(2)10-3-9-35-36-34)18-23(27(22)39)15-21-6-8-26(30)24(16-21)28(31,32)33/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3/b22-14+,23-15+
InChIKeyLZZFQHNQEXVIMV-HOFJZWJUSA-N
XLogP6.00
TPSA106.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 159505904) is (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is Cc1cc(/C=C2\CN(S(=O)(=O)CCCN(C)CCCN=[N+]=[N-])C/C(=C\c3ccc(F)c(C(F)(F)F)c3)C2=O)ccc1F.
What is the InChIKey of (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is LZZFQHNQEXVIMV-HOFJZWJUSA-N. The full InChI is InChI=1S/C28H30F5N5O3S/c1-19-13-20(5-7-25(19)29)14-22-17-38(42(40,41)12-4-11-37(2)10-3-9-35-36-34)18-23(27(22)39)15-21-6-8-26(30)24(16-21)28(31,32)33/h5-8,13-16H,3-4,9-12,17-18H2,1-2H3/b22-14+,23-15+.
What are the key properties of (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 611.64 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 159505904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).