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

C25H27F3N4O — CID 163229648

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

2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 163229648) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
• PubChem CID: 163229648
• Molecular Formula: C25H27F3N4O
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.21
• IUPAC Name: 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide
• SMILES: CN(C)c1ccccc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1
• InChI: InChI=1S/C25H27F3N4O/c1-32(2)22-13-6-4-11-19(22)24(33)30-17-9-7-8-16(14-17)29-21-15-23(25(26,27)28)31-20-12-5-3-10-18(20)21/h3-6,10-13,15-17H,7-9,14H2,1-2H3,(H,29,31)(H,30,33)/t16-,17+/m0/s1
• InChIKey: UBRRCOSBISBUNV-DLBZAZTESA-N
• XLogP: 5.47
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• 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	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide (CID 163229648) is 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide.

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

The canonical SMILES for 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is CN(C)c1ccccc1C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccccc23)C1.

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

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

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

2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[(1R,3S)-3-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 163229648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).