3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

C27H27F4N3O4 — CID 172617689

About 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid

3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (PubChem CID 172617689) has the molecular formula C27H27F4N3O4 and a molecular weight of 533.52 g/mol. Its IUPAC name is 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• PubChem CID: 172617689
• Molecular Formula: C27H27F4N3O4
• Molecular Weight: 533.52 g/mol
• Exact Mass: 533.19
• IUPAC Name: 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
• SMILES: N/C=c1/cco/c1=C(/N)c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1.O=CO
• InChI: InChI=1S/C26H25F4N3O2.CH2O2/c27-21-13-20(26(28,29)30)8-9-22(21)33-25(34)18-3-1-2-17(12-18)15-4-6-16(7-5-15)23(32)24-19(14-31)10-11-35-24;2-1-3/h4-11,13-14,17-18H,1-3,12,31-32H2,(H,33,34);1H,(H,2,3)/b19-14-,24-23+
• InChIKey: DBYOLJGAFUQRMC-NLBRAPAMSA-N
• XLogP: 3.86
• TPSA: 131.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The IUPAC name of 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid (CID 172617689) is 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid.

What is the SMILES notation for 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The canonical SMILES for 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is N/C=c1/cco/c1=C(/N)c1ccc(C2CCCC(C(=O)Nc3ccc(C(F)(F)F)cc3F)C2)cc1.O=CO.

What is the InChIKey of 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

The InChIKey is DBYOLJGAFUQRMC-NLBRAPAMSA-N. The full InChI is InChI=1S/C26H25F4N3O2.CH2O2/c27-21-13-20(26(28,29)30)8-9-22(21)33-25(34)18-3-1-2-17(12-18)15-4-6-16(7-5-15)23(32)24-19(14-31)10-11-35-24;2-1-3/h4-11,13-14,17-18H,1-3,12,31-32H2,(H,33,34);1H,(H,2,3)/b19-14-,24-23+;.

What are the key properties of 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid?

3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid has a molecular weight of 533.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-amino-[(3Z)-3-(aminomethylidene)furan-2-ylidene]methyl]phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172617689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).