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

C26H28F4N4O3S — CID 163229146

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

N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide (PubChem CID 163229146) has the molecular formula C26H28F4N4O3S and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide
• PubChem CID: 163229146
• Molecular Formula: C26H28F4N4O3S
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(F)cc34)C2)c1
• InChI: InChI=1S/C26H28F4N4O3S/c1-15(2)38(36,37)34-20-8-3-5-16(11-20)25(35)32-19-7-4-6-18(13-19)31-23-14-24(26(28,29)30)33-22-10-9-17(27)12-21(22)23/h3,5,8-12,14-15,18-19,34H,4,6-7,13H2,1-2H3,(H,31,33)(H,32,35)/t18-,19+/m0/s1
• InChIKey: JVGMRRBQEYZSNE-RBUKOAKNSA-N
• XLogP: 5.70
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide (CID 163229146) is N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide is CC(C)S(=O)(=O)Nc1cccc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(F)cc34)C2)c1.

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

The InChIKey is JVGMRRBQEYZSNE-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H28F4N4O3S/c1-15(2)38(36,37)34-20-8-3-5-16(11-20)25(35)32-19-7-4-6-18(13-19)31-23-14-24(26(28,29)30)33-22-10-9-17(27)12-21(22)23/h3,5,8-12,14-15,18-19,34H,4,6-7,13H2,1-2H3,(H,31,33)(H,32,35)/t18-,19+/m0/s1.

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

N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide has a molecular weight of 552.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(propan-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 163229146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).