4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C21H18F6N6O2S — CID 130453108

About 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 130453108) has the molecular formula C21H18F6N6O2S and a molecular weight of 532.47 g/mol. Its IUPAC name is 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 130453108
• Molecular Formula: C21H18F6N6O2S
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.11
• IUPAC Name: 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: Cc1cnc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)s1
• InChI: InChI=1S/C21H18F6N6O2S/c1-11-10-28-18(36-11)14-9-19(21(25,26)27,29-17(34)15(14)16-30-32-33-31-16)12-3-5-13(6-4-12)35-8-2-7-20(22,23)24/h3-6,10H,2,7-9H2,1H3,(H,29,34)(H,30,31,32,33)
• InChIKey: NVROPHOUQBTNLE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 130453108) is 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1cnc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)s1.

What is the InChIKey of 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is NVROPHOUQBTNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N6O2S/c1-11-10-28-18(36-11)14-9-19(21(25,26)27,29-17(34)15(14)16-30-32-33-31-16)12-3-5-13(6-4-12)35-8-2-7-20(22,23)24/h3-6,10H,2,7-9H2,1H3,(H,29,34)(H,30,31,32,33).

What are the key properties of 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 532.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methyl-1,3-thiazol-2-yl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130453108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).