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

C34H33ClF3NO3 — CID 10129170

IUPAC2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid
SMILESC[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C34H33ClF3NO3/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)/t24-/m1/s1
InChIKeyXFIORQLIQIPEBM-XMMPIXPASA-N
MW596.09 g/mol
LogP8.48
Rot. Bonds13

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

2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid (PubChem CID 10129170) has the molecular formula C34H33ClF3NO3 and a molecular weight of 596.09 g/mol. Its IUPAC name is 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid
PubChem CID10129170
Molecular FormulaC34H33ClF3NO3
Molecular Weight596.09 g/mol
Exact Mass595.21
IUPAC Name2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid
SMILESC[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C34H33ClF3NO3/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)/t24-/m1/s1
InChIKeyXFIORQLIQIPEBM-XMMPIXPASA-N
XLogP8.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.09
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid (CID 10129170) is 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid is C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid?
The InChIKey is XFIORQLIQIPEBM-XMMPIXPASA-N. The full InChI is InChI=1S/C34H33ClF3NO3/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)/t24-/m1/s1.
What are the key properties of 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid?
2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid has a molecular weight of 596.09 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butan-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 10129170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).