2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide

C20H25F3N6O3S — CID 123181147

IUPAC2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
SMILESCCC(C(N)=O)/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1)N/N=C1\CCC(NC)CC1C#N
InChIInChI=1S/C20H25F3N6O3S/c1-3-16(18(25)30)19(29-28-17-9-6-14(26-2)10-12(17)11-24)27-13-4-7-15(8-5-13)33(31,32)20(21,22)23/h4-5,7-8,12,14,16,26H,3,6,9-10H2,1-2H3,(H2,25,30)(H,27,29)/b28-17+
InChIKeyWMMIBSAPKOFAQS-OGLMXYFKSA-N
MW486.52 g/mol
LogP2.38
Rot. Bonds7

About 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide

2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide (PubChem CID 123181147) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide.

Molecular Properties

Compound Name2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
PubChem CID123181147
Molecular FormulaC20H25F3N6O3S
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide
SMILESCCC(C(N)=O)/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1)N/N=C1\CCC(NC)CC1C#N
InChIInChI=1S/C20H25F3N6O3S/c1-3-16(18(25)30)19(29-28-17-9-6-14(26-2)10-12(17)11-24)27-13-4-7-15(8-5-13)33(31,32)20(21,22)23/h4-5,7-8,12,14,16,26H,3,6,9-10H2,1-2H3,(H2,25,30)(H,27,29)/b28-17+
InChIKeyWMMIBSAPKOFAQS-OGLMXYFKSA-N
XLogP2.38
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide?
The IUPAC name of 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide (CID 123181147) is 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide.
What is the SMILES notation for 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide?
The canonical SMILES for 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide is CCC(C(N)=O)/C(=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1)N/N=C1\CCC(NC)CC1C#N.
What is the InChIKey of 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide?
The InChIKey is WMMIBSAPKOFAQS-OGLMXYFKSA-N. The full InChI is InChI=1S/C20H25F3N6O3S/c1-3-16(18(25)30)19(29-28-17-9-6-14(26-2)10-12(17)11-24)27-13-4-7-15(8-5-13)33(31,32)20(21,22)23/h4-5,7-8,12,14,16,26H,3,6,9-10H2,1-2H3,(H2,25,30)(H,27,29)/b28-17+.
What are the key properties of 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide?
2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide has a molecular weight of 486.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(E)-[2-cyano-4-(methylamino)cyclohexylidene]amino]-N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]butanamide is sourced from PubChem (CID 123181147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).