4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid

C30H33F4NO5 — CID 67075109

About 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid

4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 67075109) has the molecular formula C30H33F4NO5 and a molecular weight of 563.59 g/mol. Its IUPAC name is 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 67075109
• Molecular Formula: C30H33F4NO5
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.23
• IUPAC Name: 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid
• SMILES: Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2Oc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1F
• InChI: InChI=1S/C30H33F4NO5/c1-18-9-10-20(13-26(18)31)15-29(3,4)35-16-21(36)17-39-19(2)23-7-5-6-8-27(23)40-22-11-12-24(28(37)38)25(14-22)30(32,33)34/h5-14,19,21,35-36H,15-17H2,1-4H3,(H,37,38)/t19?,21-/m0/s1
• InChIKey: KKVADNIWWXNELU-QWAKEFERSA-N
• XLogP: 6.69
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid (CID 67075109) is 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid is Cc1ccc(CC(C)(C)NC[C@H](O)COC(C)c2ccccc2Oc2ccc(C(=O)O)c(C(F)(F)F)c2)cc1F.

What is the InChIKey of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid?

The InChIKey is KKVADNIWWXNELU-QWAKEFERSA-N. The full InChI is InChI=1S/C30H33F4NO5/c1-18-9-10-20(13-26(18)31)15-29(3,4)35-16-21(36)17-39-19(2)23-7-5-6-8-27(23)40-22-11-12-24(28(37)38)25(14-22)30(32,33)34/h5-14,19,21,35-36H,15-17H2,1-4H3,(H,37,38)/t19?,21-/m0/s1.

What are the key properties of 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid?

4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 563.59 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67075109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).