5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

C29H30F4N2O4 — CID 158375787

About 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 158375787) has the molecular formula C29H30F4N2O4 and a molecular weight of 546.56 g/mol. Its IUPAC name is 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
• PubChem CID: 158375787
• Molecular Formula: C29H30F4N2O4
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)nc1)Nc1ccc(C(=O)CCCC(=O)O)cc1
• InChI: InChI=1S/C29H30F4N2O4/c1-3-18(2)26(35-21-10-7-19(8-11-21)27(36)5-4-6-28(37)38)17-39-22-12-14-25(34-16-22)23-13-9-20(15-24(23)30)29(31,32)33/h7-16,18,26,35H,3-6,17H2,1-2H3,(H,37,38)/t18-,26+/m0/s1
• InChIKey: GVEDQDDWNMFMKF-HFJWLAOPSA-N
• XLogP: 7.25
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid (CID 158375787) is 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is CC[C@H](C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)nc1)Nc1ccc(C(=O)CCCC(=O)O)cc1.

What is the InChIKey of 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?

The InChIKey is GVEDQDDWNMFMKF-HFJWLAOPSA-N. The full InChI is InChI=1S/C29H30F4N2O4/c1-3-18(2)26(35-21-10-7-19(8-11-21)27(36)5-4-6-28(37)38)17-39-22-12-14-25(34-16-22)23-13-9-20(15-24(23)30)29(31,32)33/h7-16,18,26,35H,3-6,17H2,1-2H3,(H,37,38)/t18-,26+/m0/s1.

What are the key properties of 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid?

5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 546.56 g/mol, XLogP of 7.25, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(2S,3S)-1-[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]-3-methylpentan-2-yl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 158375787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).