N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C27H25F4N3O3 — CID 16748195

About N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 16748195) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 16748195
• Molecular Formula: C27H25F4N3O3
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(O)cc1)c1cc(F)cc(C#N)c1
• InChI: InChI=1S/C27H25F4N3O3/c1-16(34-25(36)26(2,3)37-24-9-6-20(15-33-24)27(29,30)31)23(12-17-4-7-22(35)8-5-17)19-10-18(14-32)11-21(28)13-19/h4-11,13,15-16,23,35H,12H2,1-3H3,(H,34,36)/t16-,23+/m0/s1
• InChIKey: BYDSZHQXRRGNSN-QMHKHESXSA-N
• XLogP: 5.51
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 16748195) is N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(O)cc1)c1cc(F)cc(C#N)c1.

What is the InChIKey of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is BYDSZHQXRRGNSN-QMHKHESXSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-16(34-25(36)26(2,3)37-24-9-6-20(15-33-24)27(29,30)31)23(12-17-4-7-22(35)8-5-17)19-10-18(14-32)11-21(28)13-19/h4-11,13,15-16,23,35H,12H2,1-3H3,(H,34,36)/t16-,23+/m0/s1.

What are the key properties of N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 515.51 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 16748195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).