N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C23H26BrF3N2O3 — CID 16747179

About N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 16747179) has the molecular formula C23H26BrF3N2O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 16747179
• Molecular Formula: C23H26BrF3N2O3
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.11
• IUPAC Name: N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1C[C@@](C)(C(F)(F)F)Oc2ccc(Br)cc21
• InChI: InChI=1S/C23H26BrF3N2O3/c1-14(30)29-18(10-15-6-4-3-5-7-15)20(31)13-28-19-12-22(2,23(25,26)27)32-21-9-8-16(24)11-17(19)21/h3-9,11,18-20,28,31H,10,12-13H2,1-2H3,(H,29,30)/t18-,19-,20+,22-/m0/s1
• InChIKey: RPLRVPIJGAVSFX-KEZQHZCBSA-N
• XLogP: 4.29
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 16747179) is N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1C[C@@](C)(C(F)(F)F)Oc2ccc(Br)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is RPLRVPIJGAVSFX-KEZQHZCBSA-N. The full InChI is InChI=1S/C23H26BrF3N2O3/c1-14(30)29-18(10-15-6-4-3-5-7-15)20(31)13-28-19-12-22(2,23(25,26)27)32-21-9-8-16(24)11-17(19)21/h3-9,11,18-20,28,31H,10,12-13H2,1-2H3,(H,29,30)/t18-,19-,20+,22-/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 515.37 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(2S,4S)-6-bromo-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 16747179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).