(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

C24H26ClFN6O — CID 137307717

IUPAC(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClFN6O/c25-16-1-5-18(6-2-16)31-20-9-11-24(12-10-20,13-14-27)30-15-21(23(29)33)22(28)32-19-7-3-17(26)4-8-19/h1-8,15,20,30-31H,9-13H2,(H2,28,32)(H2,29,33)/b21-15+
InChIKeyLZKSBYZNNPQBGF-RCCKNPSSSA-N
MW468.96 g/mol
LogP4.13
Rot. Bonds8

About (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide

(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307717) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
PubChem CID137307717
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
SMILESN#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H26ClFN6O/c25-16-1-5-18(6-2-16)31-20-9-11-24(12-10-20,13-14-27)30-15-21(23(29)33)22(28)32-19-7-3-17(26)4-8-19/h1-8,15,20,30-31H,9-13H2,(H2,28,32)(H2,29,33)/b21-15+
InChIKeyLZKSBYZNNPQBGF-RCCKNPSSSA-N
XLogP4.13
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.13
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)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307717) is (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is N#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is LZKSBYZNNPQBGF-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c25-16-1-5-18(6-2-16)31-20-9-11-24(12-10-20,13-14-27)30-15-21(23(29)33)22(28)32-19-7-3-17(26)4-8-19/h1-8,15,20,30-31H,9-13H2,(H2,28,32)(H2,29,33)/b21-15+.
What are the key properties of (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 468.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).