(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide

C22H26ClF3N6O — CID 144556278

IUPAC(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@H]1CC[C@@H](NC2(C(F)(F)F)CC2)C[C@@H]1C1=NC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N6O/c23-12-1-3-13(4-2-12)31-19(27)16(20(28)33)10-29-17-6-5-14(9-15(17)18-11-30-18)32-21(7-8-21)22(24,25)26/h1-4,10,14-15,17,29,32H,5-9,11H2,(H2,27,31)(H2,28,33)/b16-10+/t14-,15+,17+/m1/s1
InChIKeyFOEWVURSKDVCES-HFSJFJBOSA-N
MW482.94 g/mol
LogP2.96
Rot. Bonds8

About (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 144556278) has the molecular formula C22H26ClF3N6O and a molecular weight of 482.94 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID144556278
Molecular FormulaC22H26ClF3N6O
Molecular Weight482.94 g/mol
Exact Mass482.18
IUPAC Name(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@H]1CC[C@@H](NC2(C(F)(F)F)CC2)C[C@@H]1C1=NC1)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClF3N6O/c23-12-1-3-13(4-2-12)31-19(27)16(20(28)33)10-29-17-6-5-14(9-15(17)18-11-30-18)32-21(7-8-21)22(24,25)26/h1-4,10,14-15,17,29,32H,5-9,11H2,(H2,27,31)(H2,28,33)/b16-10+/t14-,15+,17+/m1/s1
InChIKeyFOEWVURSKDVCES-HFSJFJBOSA-N
XLogP2.96
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 52.96
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'}

Analyze (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide (CID 144556278) is (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide is NC(=O)C(=C/N[C@H]1CC[C@@H](NC2(C(F)(F)F)CC2)C[C@@H]1C1=NC1)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is FOEWVURSKDVCES-HFSJFJBOSA-N. The full InChI is InChI=1S/C22H26ClF3N6O/c23-12-1-3-13(4-2-12)31-19(27)16(20(28)33)10-29-17-6-5-14(9-15(17)18-11-30-18)32-21(7-8-21)22(24,25)26/h1-4,10,14-15,17,29,32H,5-9,11H2,(H2,27,31)(H2,28,33)/b16-10+/t14-,15+,17+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 482.94 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 144556278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).