4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

C27H27F3N6O4S — CID 87903131

About 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87903131) has the molecular formula C27H27F3N6O4S and a molecular weight of 588.61 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87903131
• Molecular Formula: C27H27F3N6O4S
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.18
• IUPAC Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N6O2S.C2HF3O2/c1-15-12-17(19-4-2-3-5-21(19)27-15)14-33-18-8-6-16(7-9-18)24(32)28-22-10-11-26-13-20(22)23-29-25(34)31-30-23;3-2(4,5)1(6)7/h2-9,12,20,22,26H,10-11,13-14H2,1H3,(H,28,32)(H2,29,30,31,34);(H,6,7)/t20-,22+;/m0./s1
• InChIKey: CRFFMRVOXYYNBN-IKGOIYPNSA-N
• XLogP: 4.41
• TPSA: 145.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid (CID 87903131) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)N[C@@H]3CCNC[C@@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CRFFMRVOXYYNBN-IKGOIYPNSA-N. The full InChI is InChI=1S/C25H26N6O2S.C2HF3O2/c1-15-12-17(19-4-2-3-5-21(19)27-15)14-33-18-8-6-16(7-9-18)24(32)28-22-10-11-26-13-20(22)23-29-25(34)31-30-23;3-2(4,5)1(6)7/h2-9,12,20,22,26H,10-11,13-14H2,1H3,(H,28,32)(H2,29,30,31,34);(H,6,7)/t20-,22+;/m0./s1.

What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid?

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.61 g/mol, XLogP of 4.41, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87903131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).