2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid

C27H34F2N2O5 — CID 178151087

About 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid

2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid (PubChem CID 178151087) has the molecular formula C27H34F2N2O5 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
• PubChem CID: 178151087
• Molecular Formula: C27H34F2N2O5
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
• SMILES: Cc1ccc(C(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(C(=O)O)c(F)c2)cc1F
• InChI: InChI=1S/C27H34F2N2O5/c1-16-7-8-19(12-21(16)28)23(35-20-11-17(2)24(25(32)33)22(29)13-20)15-30-9-10-31(18(3)14-30)26(34)36-27(4,5)6/h7-8,11-13,18,23H,9-10,14-15H2,1-6H3,(H,32,33)/t18-,23?/m1/s1
• InChIKey: OQEXOMZBYXHGBP-FKSKYRLFSA-N
• XLogP: 5.34
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid?

The IUPAC name of 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid (CID 178151087) is 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid.

What is the SMILES notation for 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid?

The canonical SMILES for 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid is Cc1ccc(C(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(C(=O)O)c(F)c2)cc1F.

What is the InChIKey of 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid?

The InChIKey is OQEXOMZBYXHGBP-FKSKYRLFSA-N. The full InChI is InChI=1S/C27H34F2N2O5/c1-16-7-8-19(12-21(16)28)23(35-20-11-17(2)24(25(32)33)22(29)13-20)15-30-9-10-31(18(3)14-30)26(34)36-27(4,5)6/h7-8,11-13,18,23H,9-10,14-15H2,1-6H3,(H,32,33)/t18-,23?/m1/s1.

What are the key properties of 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid?

2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid has a molecular weight of 504.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid is sourced from PubChem (CID 178151087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).