1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide

C23H29F3N6O3 — CID 171556980

About 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide

1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 171556980) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 171556980
• Molecular Formula: C23H29F3N6O3
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.23
• IUPAC Name: 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)CC1
• InChI: InChI=1S/C23H29F3N6O3/c1-27-22(35)14-6-8-31(9-7-14)15-2-4-16(5-3-15)32-12-17(21(34)18(33)13-32)29-20-11-28-10-19(30-20)23(24,25)26/h2-5,10-11,14,17-18,21,33-34H,6-9,12-13H2,1H3,(H,27,35)(H,29,30)/t17-,18-,21+/m0/s1
• InChIKey: OYZPRQULSNFKHX-BBTUJRGHSA-N
• XLogP: 1.48
• TPSA: 113.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide (CID 171556980) is 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2ccc(N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@@H](O)C3)cc2)CC1.

What is the InChIKey of 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is OYZPRQULSNFKHX-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c1-27-22(35)14-6-8-31(9-7-14)15-2-4-16(5-3-15)32-12-17(21(34)18(33)13-32)29-20-11-28-10-19(30-20)23(24,25)26/h2-5,10-11,14,17-18,21,33-34H,6-9,12-13H2,1H3,(H,27,35)(H,29,30)/t17-,18-,21+/m0/s1.

What are the key properties of 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide?

1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171556980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).