(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C22H30F3N5O3S — CID 144556325

About (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 144556325) has the molecular formula C22H30F3N5O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
• PubChem CID: 144556325
• Molecular Formula: C22H30F3N5O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.20
• IUPAC Name: (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
• SMILES: C[C@H](NC1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C1CC1
• InChI: InChI=1S/C22H30F3N5O3S/c1-13(14-2-3-14)29-16-6-4-15(5-7-16)28-12-19(21(27)31)20(26)30-17-8-10-18(11-9-17)34(32,33)22(23,24)25/h8-16,28-29H,2-7H2,1H3,(H2,26,30)(H2,27,31)/b19-12+/t13-,15?,16?/m0/s1
• InChIKey: QHDORJSRPWGMQZ-KFQBPJRESA-N
• XLogP: 2.63
• TPSA: 139.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
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-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The IUPAC name of (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 144556325) is (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The canonical SMILES for (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is C[C@H](NC1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C1CC1.

What is the InChIKey of (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

The InChIKey is QHDORJSRPWGMQZ-KFQBPJRESA-N. The full InChI is InChI=1S/C22H30F3N5O3S/c1-13(14-2-3-14)29-16-6-4-15(5-7-16)28-12-19(21(27)31)20(26)30-17-8-10-18(11-9-17)34(32,33)22(23,24)25/h8-16,28-29H,2-7H2,1H3,(H2,26,30)(H2,27,31)/b19-12+/t13-,15?,16?/m0/s1.

What are the key properties of (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?

(E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 501.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[[4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 144556325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).