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

C24H22ClF3N4O — CID 163228924

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide (PubChem CID 163228924) has the molecular formula C24H22ClF3N4O and a molecular weight of 474.91 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide
• PubChem CID: 163228924
• Molecular Formula: C24H22ClF3N4O
• Molecular Weight: 474.91 g/mol
• Exact Mass: 474.14
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide
• SMILES: [H]/N=C(/C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccccc1
• InChI: InChI=1S/C24H22ClF3N4O/c25-15-9-10-19-18(11-15)20(13-21(32-19)24(26,27)28)30-16-7-4-8-17(12-16)31-23(33)22(29)14-5-2-1-3-6-14/h1-3,5-6,9-11,13,16-17,29H,4,7-8,12H2,(H,30,32)(H,31,33)/b29-22+/t16-,17+/m0/s1
• InChIKey: JTBSWZKKLJXADS-MQHTTYMBSA-N
• XLogP: 5.81
• TPSA: 77.87 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	474.91
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide (CID 163228924) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide is [H]/N=C(/C(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1)c1ccccc1.

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

The InChIKey is JTBSWZKKLJXADS-MQHTTYMBSA-N. The full InChI is InChI=1S/C24H22ClF3N4O/c25-15-9-10-19-18(11-15)20(13-21(32-19)24(26,27)28)30-16-7-4-8-17(12-16)31-23(33)22(29)14-5-2-1-3-6-14/h1-3,5-6,9-11,13,16-17,29H,4,7-8,12H2,(H,30,32)(H,31,33)/b29-22+/t16-,17+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-imino-2-phenylacetamide has a molecular weight of 474.91 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 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]-2-imino-2-phenylacetamide is sourced from PubChem (CID 163228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).