2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

C25H27F3N4O — CID 163229761

About 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide

2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 163229761) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
• PubChem CID: 163229761
• Molecular Formula: C25H27F3N4O
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
• SMILES: CNc1ccccc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(C)cc23)C1
• InChI: InChI=1S/C25H27F3N4O/c1-15-10-11-21-19(12-15)22(14-23(32-21)25(26,27)28)30-16-6-5-7-17(13-16)31-24(33)18-8-3-4-9-20(18)29-2/h3-4,8-12,14,16-17,29H,5-7,13H2,1-2H3,(H,30,32)(H,31,33)/t16-,17+/m0/s1
• InChIKey: VNFIRJHUGRXANB-DLBZAZTESA-N
• XLogP: 5.76
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?

The IUPAC name of 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (CID 163229761) is 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?

The canonical SMILES for 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is CNc1ccccc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(C)cc23)C1.

What is the InChIKey of 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?

The InChIKey is VNFIRJHUGRXANB-DLBZAZTESA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-15-10-11-21-19(12-15)22(14-23(32-21)25(26,27)28)30-16-6-5-7-17(13-16)31-24(33)18-8-3-4-9-20(18)29-2/h3-4,8-12,14,16-17,29H,5-7,13H2,1-2H3,(H,30,32)(H,31,33)/t16-,17+/m0/s1.

What are the key properties of 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide?

2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[(1R,3S)-3-[[6-methyl-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 163229761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).