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

C32H31F3N4 — CID 144916690

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

3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile (PubChem CID 144916690) has the molecular formula C32H31F3N4 and a molecular weight of 528.62 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.

Molecular Properties

• Compound Name: 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
• PubChem CID: 144916690
• Molecular Formula: C32H31F3N4
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile
• SMILES: C=C(Nc1cccc(C(NCC2CC2)c2ccccc2C)c1)/C(=C/C(=C)C(F)(F)F)Nc1cccc(C#N)c1
• InChI: InChI=1S/C32H31F3N4/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/h4-13,16-18,24,31,37-39H,2-3,14-15,20H2,1H3/b30-16-
• InChIKey: OFMDVLVAGBNFBT-UHBFCERESA-N
• XLogP: 8.00
• TPSA: 59.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	8.00
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?

The IUPAC name of 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile (CID 144916690) is 3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile.

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?

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

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?

The InChIKey is OFMDVLVAGBNFBT-UHBFCERESA-N. The full InChI is InChI=1S/C32H31F3N4/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/h4-13,16-18,24,31,37-39H,2-3,14-15,20H2,1H3/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?

3-[[(3Z)-2-[3-[(cyclopropylmethylamino)-(2-methylphenyl)methyl]anilino]-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]amino]benzonitrile has a molecular weight of 528.62 g/mol, XLogP of 8.00, 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 is sourced from PubChem (CID 144916690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).