N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C23H26BrF3N2O3 — CID 16747176

About N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 16747176) has the molecular formula C23H26BrF3N2O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 16747176
• Molecular Formula: C23H26BrF3N2O3
• Molecular Weight: 515.37 g/mol
• Exact Mass: 514.11
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2cc(F)c(Br)cc21
• InChI: InChI=1S/C23H26BrF3N2O3/c1-12(30)29-19(6-13-4-14(25)7-15(26)5-13)21(31)11-28-20-10-23(2,3)32-22-9-18(27)17(24)8-16(20)22/h4-5,7-9,19-21,28,31H,6,10-11H2,1-3H3,(H,29,30)/t19-,20-,21+/m0/s1
• InChIKey: VRNQJVUJPPRTDX-PCCBWWKXSA-N
• XLogP: 4.17
• 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	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 16747176) is N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2cc(F)c(Br)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is VRNQJVUJPPRTDX-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H26BrF3N2O3/c1-12(30)29-19(6-13-4-14(25)7-15(26)5-13)21(31)11-28-20-10-23(2,3)32-22-9-18(27)17(24)8-16(20)22/h4-5,7-9,19-21,28,31H,6,10-11H2,1-3H3,(H,29,30)/t19-,20-,21+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 515.37 g/mol, XLogP of 4.17, 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-[[(4S)-6-bromo-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 16747176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).