2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid

C26H23F6NO4 — CID 87965909

IUPAC2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(C(F)(F)c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C26H23F6NO4/c1-33(16-24(34)35)15-14-23(17-2-8-20(27)9-3-17)36-21-10-4-18(5-11-21)25(28,29)19-6-12-22(13-7-19)37-26(30,31)32/h2-13,23H,14-16H2,1H3,(H,34,35)
InChIKeyBGXVWZJUORVSNS-UHFFFAOYSA-N
MW527.46 g/mol
LogP6.39
Rot. Bonds11

About 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid

2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid (PubChem CID 87965909) has the molecular formula C26H23F6NO4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
PubChem CID87965909
Molecular FormulaC26H23F6NO4
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
SMILESCN(CCC(Oc1ccc(C(F)(F)c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C26H23F6NO4/c1-33(16-24(34)35)15-14-23(17-2-8-20(27)9-3-17)36-21-10-4-18(5-11-21)25(28,29)19-6-12-22(13-7-19)37-26(30,31)32/h2-13,23H,14-16H2,1H3,(H,34,35)
InChIKeyBGXVWZJUORVSNS-UHFFFAOYSA-N
XLogP6.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(2,4-dimethylphenoxy)phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid
CID 22679239
2-[[3-(4-fluorophenyl)-3-(4-methyl-3-phenoxyphenoxy)propyl]-methylamino]acetic acid
CID 22679241
(3S)-3-(4-fluorophenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 25016764
2-[methyl-[3-phenyl-3-[3-[3-(trifluoromethyl)benzoyl]phenoxy]propyl]amino]acetic acid
CID 18677910
2-[[(3R)-3-(2-methoxyphenoxy)-3-phenylpropyl]-methylamino]acetic acid
CID 101120687
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
CID 111488549
2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
CID 22679162
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 173146406
ethyl 2-[methyl-[3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate
CID 22225835

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid (CID 87965909) is 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid is CN(CCC(Oc1ccc(C(F)(F)c2ccc(OC(F)(F)F)cc2)cc1)c1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
The InChIKey is BGXVWZJUORVSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO4/c1-33(16-24(34)35)15-14-23(17-2-8-20(27)9-3-17)36-21-10-4-18(5-11-21)25(28,29)19-6-12-22(13-7-19)37-26(30,31)32/h2-13,23H,14-16H2,1H3,(H,34,35).
What are the key properties of 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid?
2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid has a molecular weight of 527.46 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[difluoro-[4-(trifluoromethoxy)phenyl]methyl]phenoxy]-3-(4-fluorophenyl)propyl]-methylamino]acetic acid is sourced from PubChem (CID 87965909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).