3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid

C27H23F6NO4 — CID 59729422

IUPAC3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
SMILESCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F6NO4/c1-2-23(38-20-10-7-18(8-11-20)25(37)34-14-13-24(35)36)17-5-3-16(4-6-17)21-12-9-19(26(28,29)30)15-22(21)27(31,32)33/h3-12,15,23H,2,13-14H2,1H3,(H,34,37)(H,35,36)
InChIKeyLSEUVWIRVAVPIF-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.13
Rot. Bonds9

About 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid (PubChem CID 59729422) has the molecular formula C27H23F6NO4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
PubChem CID59729422
Molecular FormulaC27H23F6NO4
Molecular Weight539.47 g/mol
Exact Mass539.15
IUPAC Name3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
SMILESCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H23F6NO4/c1-2-23(38-20-10-7-18(8-11-20)25(37)34-14-13-24(35)36)17-5-3-16(4-6-17)21-12-9-19(26(28,29)30)15-22(21)27(31,32)33/h3-12,15,23H,2,13-14H2,1H3,(H,34,37)(H,35,36)
InChIKeyLSEUVWIRVAVPIF-UHFFFAOYSA-N
XLogP7.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 11555829
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid (CID 59729422) is 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid is CCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid?
The InChIKey is LSEUVWIRVAVPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO4/c1-2-23(38-20-10-7-18(8-11-20)25(37)34-14-13-24(35)36)17-5-3-16(4-6-17)21-12-9-19(26(28,29)30)15-22(21)27(31,32)33/h3-12,15,23H,2,13-14H2,1H3,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid has a molecular weight of 539.47 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).