4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid

C24H21F3N4O5 — CID 171556971

About 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid

4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid (PubChem CID 171556971) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid
• PubChem CID: 171556971
• Molecular Formula: C24H21F3N4O5
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)cc1
• InChI: InChI=1S/C24H21F3N4O5/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-31(12-18(32)21(17)33)22(34)15-5-1-13(2-6-15)14-3-7-16(8-4-14)23(35)36/h1-10,17-18,21,32-33H,11-12H2,(H,29,30)(H,35,36)/t17-,18-,21+/m0/s1
• InChIKey: VQSIHANUBVZVPK-BBTUJRGHSA-N
• XLogP: 2.52
• TPSA: 135.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid (CID 171556971) is 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)cc1.

What is the InChIKey of 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid?

The InChIKey is VQSIHANUBVZVPK-BBTUJRGHSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c25-24(26,27)19-9-28-10-20(30-19)29-17-11-31(12-18(32)21(17)33)22(34)15-5-1-13(2-6-15)14-3-7-16(8-4-14)23(35)36/h1-10,17-18,21,32-33H,11-12H2,(H,29,30)(H,35,36)/t17-,18-,21+/m0/s1.

What are the key properties of 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid?

4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid has a molecular weight of 502.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid is sourced from PubChem (CID 171556971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).