(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane

C25H34ClF3N6O2 — CID 144556310

IUPAC(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane
SMILESCC.N#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.O=CNC(C1CC1)C(F)(F)F
InChIInChI=1S/C17H20ClN5O.C6H8F3NO.C2H6/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19;7-6(8,9)5(10-3-11)4-1-2-4;1-2/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24);3-5H,1-2H2,(H,10,11);1-2H3/b14-10+;;
InChIKeyCZYBRHSXUCGVEG-YZEJZXAXSA-N
MW543.03 g/mol
LogP4.47
Rot. Bonds8

About (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane

(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane (PubChem CID 144556310) has the molecular formula C25H34ClF3N6O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane.

Molecular Properties

Compound Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane
PubChem CID144556310
Molecular FormulaC25H34ClF3N6O2
Molecular Weight543.03 g/mol
Exact Mass542.24
IUPAC Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane
SMILESCC.N#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.O=CNC(C1CC1)C(F)(F)F
InChIInChI=1S/C17H20ClN5O.C6H8F3NO.C2H6/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19;7-6(8,9)5(10-3-11)4-1-2-4;1-2/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24);3-5H,1-2H2,(H,10,11);1-2H3/b14-10+;;
InChIKeyCZYBRHSXUCGVEG-YZEJZXAXSA-N
XLogP4.47
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane?
The IUPAC name of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane (CID 144556310) is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane.
What is the SMILES notation for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane?
The canonical SMILES for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane is CC.N#CC1CCCCC1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.O=CNC(C1CC1)C(F)(F)F.
What is the InChIKey of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane?
The InChIKey is CZYBRHSXUCGVEG-YZEJZXAXSA-N. The full InChI is InChI=1S/C17H20ClN5O.C6H8F3NO.C2H6/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19;7-6(8,9)5(10-3-11)4-1-2-4;1-2/h5-8,10-11,15,22H,1-4H2,(H2,20,23)(H2,21,24);3-5H,1-2H2,(H,10,11);1-2H3/b14-10+;;.
What are the key properties of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane?
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane has a molecular weight of 543.03 g/mol, XLogP of 4.47, 8 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-[(2-cyanocyclohexyl)amino]prop-2-enamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)formamide;ethane is sourced from PubChem (CID 144556310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).