3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid

C30H33F3N2O4 — CID 59729406

About 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid

3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid (PubChem CID 59729406) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
• PubChem CID: 59729406
• Molecular Formula: C30H33F3N2O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
• SMILES: CC(CC(=O)O)NC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
• InChI: InChI=1S/C30H33F3N2O4/c1-19(17-27(36)37)35-28(38)21-7-12-24(13-8-21)39-26(15-16-29(2,3)4)22-9-14-25(34-18-22)20-5-10-23(11-6-20)30(31,32)33/h5-14,18-19,26H,15-17H2,1-4H3,(H,35,38)(H,36,37)
• InChIKey: HISNZWHWJCUDAY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?

The IUPAC name of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid (CID 59729406) is 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid.

What is the SMILES notation for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?

The canonical SMILES for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(OC(CCC(C)(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.

What is the InChIKey of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?

The InChIKey is HISNZWHWJCUDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-19(17-27(36)37)35-28(38)21-7-12-24(13-8-21)39-26(15-16-29(2,3)4)22-9-14-25(34-18-22)20-5-10-23(11-6-20)30(31,32)33/h5-14,18-19,26H,15-17H2,1-4H3,(H,35,38)(H,36,37).

What are the key properties of 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid?

3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid has a molecular weight of 542.60 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid is sourced from PubChem (CID 59729406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).