(4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide

C29H34ClF3N6O2 — CID 178148956

About (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide

(4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide (PubChem CID 178148956) has the molecular formula C29H34ClF3N6O2 and a molecular weight of 591.08 g/mol. Its IUPAC name is (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide
• PubChem CID: 178148956
• Molecular Formula: C29H34ClF3N6O2
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.24
• IUPAC Name: (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide
• SMILES: [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C(=O)NC)C\C1=N/c1cccc(Cl)c1
• InChI: InChI=1S/C29H34ClF3N6O2/c1-3-18-7-9-19(10-8-18)26(35)39(14-13-29(31,32)33)28(41)37-17-24(34)23-12-11-20(27(40)36-2)15-25(23)38-22-6-4-5-21(30)16-22/h4-10,16,20,35H,3,11-15,17,34H2,1-2H3,(H,36,40)(H,37,41)/b24-23-,35-26+,38-25+
• InChIKey: KEPAGQGXEZKOOS-QRDIGGNOSA-N
• XLogP: 5.72
• TPSA: 123.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide?

The IUPAC name of (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide (CID 178148956) is (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide is [H]/N=C(\c1ccc(CC)cc1)N(CCC(F)(F)F)C(=O)NC/C(N)=C1\CCC(C(=O)NC)C\C1=N/c1cccc(Cl)c1.

What is the InChIKey of (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide?

The InChIKey is KEPAGQGXEZKOOS-QRDIGGNOSA-N. The full InChI is InChI=1S/C29H34ClF3N6O2/c1-3-18-7-9-19(10-8-18)26(35)39(14-13-29(31,32)33)28(41)37-17-24(34)23-12-11-20(27(40)36-2)15-25(23)38-22-6-4-5-21(30)16-22/h4-10,16,20,35H,3,11-15,17,34H2,1-2H3,(H,36,40)(H,37,41)/b24-23-,35-26+,38-25+.

What are the key properties of (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide?

(4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide has a molecular weight of 591.08 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1-amino-2-[[(4-ethylbenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]ethylidene]-3-(3-chlorophenyl)imino-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 178148956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).