N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

C28H25F3N4O2S — CID 70688011

About N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide

N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (PubChem CID 70688011) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 70688011
• Molecular Formula: C28H25F3N4O2S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
• SMILES: Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
• InChI: InChI=1S/C28H25F3N4O2S/c1-17-34-24(25(38-17)19-8-3-2-4-9-19)27(37)35-15-7-13-21(28(29,30)31)22(35)16-33-26(36)20-12-5-10-18-11-6-14-32-23(18)20/h2-6,8-12,14,21-22H,7,13,15-16H2,1H3,(H,33,36)/t21-,22-/m1/s1
• InChIKey: JZHYQAVNBVKWNS-FGZHOGPDSA-N
• XLogP: 5.88
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The IUPAC name of N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide (CID 70688011) is N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1.

What is the InChIKey of N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?

The InChIKey is JZHYQAVNBVKWNS-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-17-34-24(25(38-17)19-8-3-2-4-9-19)27(37)35-15-7-13-21(28(29,30)31)22(35)16-33-26(36)20-12-5-10-18-11-6-14-32-23(18)20/h2-6,8-12,14,21-22H,7,13,15-16H2,1H3,(H,33,36)/t21-,22-/m1/s1.

What are the key properties of N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide?

N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 70688011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).