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

C29H30F3N5O5 — CID 46212567

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

1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 46212567) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 46212567
• Molecular Formula: C29H30F3N5O5
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.22
• IUPAC Name: 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(-c4ccc(C(=O)N5CCC(C(=O)O)CC5)cn4)cc3)o2)C1
• InChI: InChI=1S/C29H30F3N5O5/c1-17-3-2-12-37(16-17)28-35-24(29(30,31)32)23(42-28)25(38)34-21-7-4-18(5-8-21)22-9-6-20(15-33-22)26(39)36-13-10-19(11-14-36)27(40)41/h4-9,15,17,19H,2-3,10-14,16H2,1H3,(H,34,38)(H,40,41)
• InChIKey: DZNAEVUNBDZCOL-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid (CID 46212567) is 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(-c4ccc(C(=O)N5CCC(C(=O)O)CC5)cn4)cc3)o2)C1.

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

The InChIKey is DZNAEVUNBDZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O5/c1-17-3-2-12-37(16-17)28-35-24(29(30,31)32)23(42-28)25(38)34-21-7-4-18(5-8-21)22-9-6-20(15-33-22)26(39)36-13-10-19(11-14-36)27(40)41/h4-9,15,17,19H,2-3,10-14,16H2,1H3,(H,34,38)(H,40,41).

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

1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 585.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]phenyl]pyridine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46212567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).