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

C30H33F3N6O4S — CID 87903105

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87903105) has the molecular formula C30H33F3N6O4S and a molecular weight of 630.69 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87903105
• Molecular Formula: C30H33F3N6O4S
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.22
• IUPAC Name: 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[C@@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N6O2S.C2HF3O2/c1-17(2)34-13-12-23(26-31-28(37)33-32-26)25(15-34)30-27(35)19-8-10-21(11-9-19)36-16-20-14-18(3)29-24-7-5-4-6-22(20)24;3-2(4,5)1(6)7/h4-11,14,17,23,25H,12-13,15-16H2,1-3H3,(H,30,35)(H2,31,32,33,37);(H,6,7)/t23-,25+;/m0./s1
• InChIKey: MRZRHWSTYLDKQR-LMIIKYDLSA-N
• XLogP: 5.53
• TPSA: 136.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
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,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 87903105) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(C)C)CC[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,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MRZRHWSTYLDKQR-LMIIKYDLSA-N. The full InChI is InChI=1S/C28H32N6O2S.C2HF3O2/c1-17(2)34-13-12-23(26-31-28(37)33-32-26)25(15-34)30-27(35)19-8-10-21(11-9-19)36-16-20-14-18(3)29-24-7-5-4-6-22(20)24;3-2(4,5)1(6)7/h4-11,14,17,23,25H,12-13,15-16H2,1-3H3,(H,30,35)(H2,31,32,33,37);(H,6,7)/t23-,25+;/m0./s1.

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.69 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 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,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87903105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).