1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H25FN2O3 — CID 159698797

About 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 159698797) has the molecular formula C32H25FN2O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 159698797
• Molecular Formula: C32H25FN2O3
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.18
• IUPAC Name: 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2cccc(F)c2)n1
• InChI: InChI=1S/C32H25FN2O3/c1-20-28(19-27-6-3-7-29(34-27)24-4-2-5-26(33)18-24)30(38-35-20)23-10-8-21(9-11-23)22-12-14-25(15-13-22)32(16-17-32)31(36)37/h2-15,18H,16-17,19H2,1H3,(H,36,37)
• InChIKey: MXIWCNVGHXCITA-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 159698797) is 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cc1cccc(-c2cccc(F)c2)n1.

What is the InChIKey of 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is MXIWCNVGHXCITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O3/c1-20-28(19-27-6-3-7-29(34-27)24-4-2-5-26(33)18-24)30(38-35-20)23-10-8-21(9-11-23)22-12-14-25(15-13-22)32(16-17-32)31(36)37/h2-15,18H,16-17,19H2,1H3,(H,36,37).

What are the key properties of 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159698797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).