3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

C29H31F4N3O5 — CID 146224471

About 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 146224471) has the molecular formula C29H31F4N3O5 and a molecular weight of 577.58 g/mol. Its IUPAC name is 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 146224471
• Molecular Formula: C29H31F4N3O5
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.22
• IUPAC Name: 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CCCC[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)c(OC)c1)Nc1ccc(C(=O)NCCC(=O)O)cn1
• InChI: InChI=1S/C29H31F4N3O5/c1-3-4-5-20(36-26-11-6-18(16-35-26)28(39)34-13-12-27(37)38)17-41-21-8-10-23(25(15-21)40-2)22-9-7-19(14-24(22)30)29(31,32)33/h6-11,14-16,20H,3-5,12-13,17H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t20-/m0/s1
• InChIKey: QYOVJUNWEKROME-FQEVSTJZSA-N
• XLogP: 6.17
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 146224471) is 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is CCCC[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2F)c(OC)c1)Nc1ccc(C(=O)NCCC(=O)O)cn1.

What is the InChIKey of 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is QYOVJUNWEKROME-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31F4N3O5/c1-3-4-5-20(36-26-11-6-18(16-35-26)28(39)34-13-12-27(37)38)17-41-21-8-10-23(25(15-21)40-2)22-9-7-19(14-24(22)30)29(31,32)33/h6-11,14-16,20H,3-5,12-13,17H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)/t20-/m0/s1.

What are the key properties of 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 577.58 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(2S)-1-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methoxyphenoxy]hexan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 146224471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).