2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide

C26H26F3N3O — CID 163228978

About 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide

2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 163228978) has the molecular formula C26H26F3N3O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 163228978
• Molecular Formula: C26H26F3N3O
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.20
• IUPAC Name: 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=C(Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
• InChI: InChI=1S/C26H26F3N3O/c1-17(14-18-8-3-2-4-9-18)25(33)31-20-11-7-10-19(15-20)30-23-16-24(26(27,28)29)32-22-13-6-5-12-21(22)23/h2-6,8-9,12-13,16,19-20H,1,7,10-11,14-15H2,(H,30,32)(H,31,33)/t19-,20+/m0/s1
• InChIKey: DOOZQDJKMSDTGI-VQTJNVASSA-N
• XLogP: 5.89
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide (CID 163228978) is 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide is C=C(Cc1ccccc1)C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1.

What is the InChIKey of 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is DOOZQDJKMSDTGI-VQTJNVASSA-N. The full InChI is InChI=1S/C26H26F3N3O/c1-17(14-18-8-3-2-4-9-18)25(33)31-20-11-7-10-19(15-20)30-23-16-24(26(27,28)29)32-22-13-6-5-12-21(22)23/h2-6,8-9,12-13,16,19-20H,1,7,10-11,14-15H2,(H,30,32)(H,31,33)/t19-,20+/m0/s1.

What are the key properties of 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide?

2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 453.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 163228978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).