N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide

C₂₅H₂₈F₃N₃O₄ — CID 154732823

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide (PubChem CID 154732823) has the molecular formula C₂₅H₂₈F₃N₃O₄ and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide
• PubChem CID: 154732823
• Molecular Formula: C₂₅H₂₈F₃N₃O₄
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide
• SMILES: O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C25H28F3N3O4/c26-25(27,28)24(35)9-11-31(12-10-24)23(34)17-7-5-16(6-8-17)22(33)30-15-21(32)20-13-18-3-1-2-4-19(18)14-29-20/h1-8,20-21,29,32,35H,9-15H2,(H,30,33)/t20-,21+/m0/s1
• InChIKey: ULVYRDGVMNMZFY-LEWJYISDSA-N
• XLogP: 2.02
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide (CID 154732823) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide is O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1.

What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?

The InChIKey is ULVYRDGVMNMZFY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c26-25(27,28)24(35)9-11-31(12-10-24)23(34)17-7-5-16(6-8-17)22(33)30-15-21(32)20-13-18-3-1-2-4-19(18)14-29-20/h1-8,20-21,29,32,35H,9-15H2,(H,30,33)/t20-,21+/m0/s1.

What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide has a molecular weight of 491.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 154732823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154732823 — identifiers, structure, computed properties (public domain)

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