[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium

C21H25ClF3N6O+ — CID 158424625

IUPAC[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium
SMILESC#[N+][C@H]1C[C@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N6O/c1-28-17-10-14(31-20(8-9-20)21(23,24)25)6-7-16(17)29-11-15(19(27)32)18(26)30-13-4-2-12(22)3-5-13/h1-5,11,14,16-17,31H,6-10H2,(H4-,26,27,29,30,32)/p+1/t14-,16+,17+/m1/s1
InChIKeyLLAAOPJGXYODKS-PVAVHDDUSA-O
MW469.92 g/mol
LogP3.22
Rot. Bonds7

About [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium

[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium (PubChem CID 158424625) has the molecular formula C21H25ClF3N6O+ and a molecular weight of 469.92 g/mol. Its IUPAC name is [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium.

Molecular Properties

Compound Name[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium
PubChem CID158424625
Molecular FormulaC21H25ClF3N6O+
Molecular Weight469.92 g/mol
Exact Mass469.17
IUPAC Name[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium
SMILESC#[N+][C@H]1C[C@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N6O/c1-28-17-10-14(31-20(8-9-20)21(23,24)25)6-7-16(17)29-11-15(19(27)32)18(26)30-13-4-2-12(22)3-5-13/h1-5,11,14,16-17,31H,6-10H2,(H4-,26,27,29,30,32)/p+1/t14-,16+,17+/m1/s1
InChIKeyLLAAOPJGXYODKS-PVAVHDDUSA-O
XLogP3.22
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium?
The IUPAC name of [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium (CID 158424625) is [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium.
What is the SMILES notation for [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium?
The canonical SMILES for [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium is C#[N+][C@H]1C[C@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.
What is the InChIKey of [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium?
The InChIKey is LLAAOPJGXYODKS-PVAVHDDUSA-O. The full InChI is InChI=1S/C21H24ClF3N6O/c1-28-17-10-14(31-20(8-9-20)21(23,24)25)6-7-16(17)29-11-15(19(27)32)18(26)30-13-4-2-12(22)3-5-13/h1-5,11,14,16-17,31H,6-10H2,(H4-,26,27,29,30,32)/p+1/t14-,16+,17+/m1/s1.
What are the key properties of [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium?
[(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium has a molecular weight of 469.92 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-[[(E)-3-amino-2-carbamoyl-3-(4-chlorophenyl)iminoprop-1-enyl]amino]-5-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]-methylidyneazanium is sourced from PubChem (CID 158424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).