(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide

C23H28F6N6O3S — CID 130284702

IUPAC(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
SMILESN#CC1C[C@H](NCCC(F)(F)F)CC[C@@H]1N/C=C(\CC/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C23H28F6N6O3S/c24-22(25,26)9-10-33-17-4-7-19(15(11-17)12-30)34-13-14(21(32)36)1-8-20(31)35-16-2-5-18(6-3-16)39(37,38)23(27,28)29/h2-3,5-6,13,15,17,19,33-34H,1,4,7-11H2,(H2,31,35)(H2,32,36)/b14-13+/t15?,17-,19+/m1/s1
InChIKeyOTWZJJQQMBUOME-YQSZANLLSA-N
MW582.57 g/mol
LogP3.31
Rot. Bonds11

About (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide

(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide (PubChem CID 130284702) has the molecular formula C23H28F6N6O3S and a molecular weight of 582.57 g/mol. Its IUPAC name is (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide.

Molecular Properties

Compound Name(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
PubChem CID130284702
Molecular FormulaC23H28F6N6O3S
Molecular Weight582.57 g/mol
Exact Mass582.18
IUPAC Name(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
SMILESN#CC1C[C@H](NCCC(F)(F)F)CC[C@@H]1N/C=C(\CC/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C23H28F6N6O3S/c24-22(25,26)9-10-33-17-4-7-19(15(11-17)12-30)34-13-14(21(32)36)1-8-20(31)35-16-2-5-18(6-3-16)39(37,38)23(27,28)29/h2-3,5-6,13,15,17,19,33-34H,1,4,7-11H2,(H2,31,35)(H2,32,36)/b14-13+/t15?,17-,19+/m1/s1
InChIKeyOTWZJJQQMBUOME-YQSZANLLSA-N
XLogP3.31
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide?
The IUPAC name of (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide (CID 130284702) is (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide.
What is the SMILES notation for (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide?
The canonical SMILES for (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide is N#CC1C[C@H](NCCC(F)(F)F)CC[C@@H]1N/C=C(\CC/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide?
The InChIKey is OTWZJJQQMBUOME-YQSZANLLSA-N. The full InChI is InChI=1S/C23H28F6N6O3S/c24-22(25,26)9-10-33-17-4-7-19(15(11-17)12-30)34-13-14(21(32)36)1-8-20(31)35-16-2-5-18(6-3-16)39(37,38)23(27,28)29/h2-3,5-6,13,15,17,19,33-34H,1,4,7-11H2,(H2,31,35)(H2,32,36)/b14-13+/t15?,17-,19+/m1/s1.
What are the key properties of (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide?
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide has a molecular weight of 582.57 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide is sourced from PubChem (CID 130284702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).