1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

C30H25F2NO5S — CID 76683488

About 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 76683488) has the molecular formula C30H25F2NO5S and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 76683488
• Molecular Formula: C30H25F2NO5S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccc(F)cc2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1
• InChI: InChI=1S/C30H25F2NO5S/c1-17(18-5-10-22(31)11-6-18)38-29(36)33-24-16-26(32)39-27(24)20-7-12-23(25(15-20)37-2)19-3-8-21(9-4-19)30(13-14-30)28(34)35/h3-12,15-17H,13-14H2,1-2H3,(H,33,36)(H,34,35)/t17-/m1/s1
• InChIKey: PBSLTAHOMUYDJL-QGZVFWFLSA-N
• XLogP: 7.79
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid (CID 76683488) is 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is COc1cc(-c2sc(F)cc2NC(=O)O[C@H](C)c2ccc(F)cc2)ccc1-c1ccc(C2(C(=O)O)CC2)cc1.

What is the InChIKey of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is PBSLTAHOMUYDJL-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H25F2NO5S/c1-17(18-5-10-22(31)11-6-18)38-29(36)33-24-16-26(32)39-27(24)20-7-12-23(25(15-20)37-2)19-3-8-21(9-4-19)30(13-14-30)28(34)35/h3-12,15-17H,13-14H2,1-2H3,(H,33,36)(H,34,35)/t17-/m1/s1.

What are the key properties of 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-fluoro-3-[[(1R)-1-(4-fluorophenyl)ethoxy]carbonylamino]thiophen-2-yl]-2-methoxyphenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 76683488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).