(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide

C19H22ClF3N6O — CID 137176768

IUPAC(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
SMILESN#CC1C[C@H](NCC(F)(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClF3N6O/c20-12-1-3-13(4-2-12)29-17(25)15(18(26)30)9-27-16-6-5-14(7-11(16)8-24)28-10-19(21,22)23/h1-4,9,11,14,16,27-28H,5-7,10H2,(H2,25,29)(H2,26,30)/b15-9+/t11?,14-,16+/m1/s1
InChIKeyMVBZEGLHIPXSOP-NEWLQJJSSA-N
MW442.87 g/mol
LogP2.50
Rot. Bonds7

About (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide (PubChem CID 137176768) has the molecular formula C19H22ClF3N6O and a molecular weight of 442.87 g/mol. Its IUPAC name is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
PubChem CID137176768
Molecular FormulaC19H22ClF3N6O
Molecular Weight442.87 g/mol
Exact Mass442.15
IUPAC Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
SMILESN#CC1C[C@H](NCC(F)(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClF3N6O/c20-12-1-3-13(4-2-12)29-17(25)15(18(26)30)9-27-16-6-5-14(7-11(16)8-24)28-10-19(21,22)23/h1-4,9,11,14,16,27-28H,5-7,10H2,(H2,25,29)(H2,26,30)/b15-9+/t11?,14-,16+/m1/s1
InChIKeyMVBZEGLHIPXSOP-NEWLQJJSSA-N
XLogP2.50
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide (CID 137176768) is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide is N#CC1C[C@H](NCC(F)(F)F)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide?
The InChIKey is MVBZEGLHIPXSOP-NEWLQJJSSA-N. The full InChI is InChI=1S/C19H22ClF3N6O/c20-12-1-3-13(4-2-12)29-17(25)15(18(26)30)9-27-16-6-5-14(7-11(16)8-24)28-10-19(21,22)23/h1-4,9,11,14,16,27-28H,5-7,10H2,(H2,25,29)(H2,26,30)/b15-9+/t11?,14-,16+/m1/s1.
What are the key properties of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide has a molecular weight of 442.87 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).