2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid

C31H42F3N5O5 — CID 90834571

About 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid

2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 90834571) has the molecular formula C31H42F3N5O5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 90834571
• Molecular Formula: C31H42F3N5O5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid
• SMILES: CCCCN(CCCCc1ccc(NC(=O)c2oc(N3CCCC(C)C3)nc2C(F)(F)F)cn1)C(=O)C1CCCC1C(=O)O
• InChI: InChI=1S/C31H42F3N5O5/c1-3-4-15-38(28(41)23-11-7-12-24(23)29(42)43)16-6-5-10-21-13-14-22(18-35-21)36-27(40)25-26(31(32,33)34)37-30(44-25)39-17-8-9-20(2)19-39/h13-14,18,20,23-24H,3-12,15-17,19H2,1-2H3,(H,36,40)(H,42,43)
• InChIKey: PWUYJZWTQKKPPY-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 128.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	6.03
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 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 90834571) is 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid is CCCCN(CCCCc1ccc(NC(=O)c2oc(N3CCCC(C)C3)nc2C(F)(F)F)cn1)C(=O)C1CCCC1C(=O)O.

What is the InChIKey of 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid?

The InChIKey is PWUYJZWTQKKPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N5O5/c1-3-4-15-38(28(41)23-11-7-12-24(23)29(42)43)16-6-5-10-21-13-14-22(18-35-21)36-27(40)25-26(31(32,33)34)37-30(44-25)39-17-8-9-20(2)19-39/h13-14,18,20,23-24H,3-12,15-17,19H2,1-2H3,(H,36,40)(H,42,43).

What are the key properties of 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid?

2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 621.70 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]butyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 90834571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).