(E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C25H34F3N5O3S — CID 137176863

About (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176863) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
• PubChem CID: 137176863
• Molecular Formula: C25H34F3N5O3S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.23
• IUPAC Name: (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
• SMILES: CN(C1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C(C1CC1)C1CC1
• InChI: InChI=1S/C25H34F3N5O3S/c1-33(22(15-2-3-15)16-4-5-16)19-10-6-17(7-11-19)31-14-21(24(30)34)23(29)32-18-8-12-20(13-9-18)37(35,36)25(26,27)28/h8-9,12-17,19,22,31H,2-7,10-11H2,1H3,(H2,29,32)(H2,30,34)/b21-14+
• InChIKey: WSNDCISQCVUJIO-KGENOOAVSA-N
• XLogP: 3.36
• TPSA: 130.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The IUPAC name of (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176863) is (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The canonical SMILES for (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CN(C1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C(C1CC1)C1CC1.

What is the InChIKey of (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The InChIKey is WSNDCISQCVUJIO-KGENOOAVSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-33(22(15-2-3-15)16-4-5-16)19-10-6-17(7-11-19)31-14-21(24(30)34)23(29)32-18-8-12-20(13-9-18)37(35,36)25(26,27)28/h8-9,12-17,19,22,31H,2-7,10-11H2,1H3,(H2,29,32)(H2,30,34)/b21-14+.

What are the key properties of (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

(E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 541.64 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).