1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid

C30H31F3N4O5 — CID 58428547

About 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid

1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 58428547) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 58428547
• Molecular Formula: C30H31F3N4O5
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.22
• IUPAC Name: 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)N5CCC(C(=O)O)CC5)cn4)cc3)o2)C1
• InChI: InChI=1S/C30H31F3N4O5/c1-18-3-2-12-37(17-18)29-35-26(30(31,32)33)25(42-29)24(38)15-19-4-6-20(7-5-19)23-9-8-22(16-34-23)27(39)36-13-10-21(11-14-36)28(40)41/h4-9,16,18,21H,2-3,10-15,17H2,1H3,(H,40,41)
• InChIKey: QMLPHSDOZAPQPD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid (CID 58428547) is 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)N5CCC(C(=O)O)CC5)cn4)cc3)o2)C1.

What is the InChIKey of 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is QMLPHSDOZAPQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-18-3-2-12-37(17-18)29-35-26(30(31,32)33)25(42-29)24(38)15-19-4-6-20(7-5-19)23-9-8-22(16-34-23)27(39)36-13-10-21(11-14-36)28(40)41/h4-9,16,18,21H,2-3,10-15,17H2,1H3,(H,40,41).

What are the key properties of 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid?

1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 584.60 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58428547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).