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

C25H26ClF3N4O — CID 169084101

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide (PubChem CID 169084101) has the molecular formula C25H26ClF3N4O and a molecular weight of 490.96 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
• PubChem CID: 169084101
• Molecular Formula: C25H26ClF3N4O
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.17
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide
• SMILES: CN(C)c1ccc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)cc1
• InChI: InChI=1S/C25H26ClF3N4O/c1-33(2)19-9-6-15(7-10-19)24(34)31-18-5-3-4-17(13-18)30-22-14-23(25(27,28)29)32-21-11-8-16(26)12-20(21)22/h6-12,14,17-18H,3-5,13H2,1-2H3,(H,30,32)(H,31,34)/t17-,18+/m0/s1
• InChIKey: KDCSWWADRWIRLV-ZWKOTPCHSA-N
• XLogP: 6.13
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide (CID 169084101) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)cc1.

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

The InChIKey is KDCSWWADRWIRLV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H26ClF3N4O/c1-33(2)19-9-6-15(7-10-19)24(34)31-18-5-3-4-17(13-18)30-22-14-23(25(27,28)29)32-21-11-8-16(26)12-20(21)22/h6-12,14,17-18H,3-5,13H2,1-2H3,(H,30,32)(H,31,34)/t17-,18+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide has a molecular weight of 490.96 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 169084101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).