2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride

C34H34Cl2F3NO3 — CID 68980518

About 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride

2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride (PubChem CID 68980518) has the molecular formula C34H34Cl2F3NO3 and a molecular weight of 632.55 g/mol. Its IUPAC name is 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride
• PubChem CID: 68980518
• Molecular Formula: C34H34Cl2F3NO3
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.19
• IUPAC Name: 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride
• SMILES: C[C@@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1.Cl
• InChI: InChI=1S/C34H33ClF3NO3.ClH/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41);1H/t24-;/m0./s1
• InChIKey: GGCNSRMDIAKSHW-JIDHJSLPSA-N
• XLogP: 8.90
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride (CID 68980518) is 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride is C[C@@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1.Cl.

What is the InChIKey of 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride?

The InChIKey is GGCNSRMDIAKSHW-JIDHJSLPSA-N. The full InChI is InChI=1S/C34H33ClF3NO3.ClH/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27;/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41);1H/t24-;/m0./s1.

What are the key properties of 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride?

2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride has a molecular weight of 632.55 g/mol, XLogP of 8.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid;hydrochloride is sourced from PubChem (CID 68980518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).