3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane

C34H37F3N4 — CID 144916689

About 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane

3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane (PubChem CID 144916689) has the molecular formula C34H37F3N4 and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane.

Molecular Properties

• Compound Name: 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
• PubChem CID: 144916689
• Molecular Formula: C34H37F3N4
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.30
• IUPAC Name: 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane
• SMILES: C=C(Nc1cccc(C(NCC2CC2)c2ccccc2C)c1)/C(=C/C(=C)C(F)(F)F)Nc1cccc(C#N)c1.CC
• InChI: InChI=1S/C32H31F3N4.C2H6/c1-21-8-4-5-13-29(21)31(37-20-24-14-15-24)26-10-7-12-28(18-26)38-23(3)30(16-22(2)32(33,34)35)39-27-11-6-9-25(17-27)19-36;1-2/h4-13,16-18,24,31,37-39H,2-3,14-15,20H2,1H3;1-2H3/b30-16-
• InChIKey: VCGQXHCJTOIJPT-GEFMZMRKSA-N
• XLogP: 9.02
• TPSA: 59.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane?

The IUPAC name of 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane (CID 144916689) is 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane.

What is the SMILES notation for 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane?

The canonical SMILES for 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane is C=C(Nc1cccc(C(NCC2CC2)c2ccccc2C)c1)/C(=C/C(=C)C(F)(F)F)Nc1cccc(C#N)c1.CC.

What is the InChIKey of 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane?

The InChIKey is VCGQXHCJTOIJPT-GEFMZMRKSA-N. The full InChI is InChI=1S/C32H31F3N4.C2H6/c1-21-8-4-5-13-29(21)31(37-20-24-14-15-24)26-10-7-12-28(18-26)38-23(3)30(16-22(2)32(33,34)35)39-27-11-6-9-25(17-27)19-36;1-2/h4-13,16-18,24,31,37-39H,2-3,14-15,20H2,1H3;1-2H3/b30-16-;.

What are the key properties of 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane?

3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane has a molecular weight of 558.69 g/mol, XLogP of 9.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile;ethane is sourced from PubChem (CID 144916689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).