3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid

C24H23F6NO4 — CID 155730994

IUPAC3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(C(=O)Oc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C24H23F6NO4/c1-14(19-12-17(23(25,26)27)6-7-20(19)24(28,29)30)31-10-9-16(13-31)22(34)35-18-4-2-3-15(11-18)5-8-21(32)33/h2-4,6-7,11-12,14,16H,5,8-10,13H2,1H3,(H,32,33)
InChIKeyYBHUDQKEXBZUKJ-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.73
Rot. Bonds7

About 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid

3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid (PubChem CID 155730994) has the molecular formula C24H23F6NO4 and a molecular weight of 503.44 g/mol. Its IUPAC name is 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
PubChem CID155730994
Molecular FormulaC24H23F6NO4
Molecular Weight503.44 g/mol
Exact Mass503.15
IUPAC Name3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid
SMILESCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(C(=O)Oc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C24H23F6NO4/c1-14(19-12-17(23(25,26)27)6-7-20(19)24(28,29)30)31-10-9-16(13-31)22(34)35-18-4-2-3-15(11-18)5-8-21(32)33/h2-4,6-7,11-12,14,16H,5,8-10,13H2,1H3,(H,32,33)
InChIKeyYBHUDQKEXBZUKJ-UHFFFAOYSA-N
XLogP5.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]oxycarbonylphenyl]-3-cyclopropylpropanoic acid
CID 155342222
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]propanoic acid
CID 144899344
3-[3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid;cyclopropane
CID 144899244
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
3-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 68675820
(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 125147860
2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperidin-3-yl]acetic acid
CID 143215685
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
1-[(3-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3676812
[3-(benzylcarbamoyl)phenyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55754408

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid (CID 155730994) is 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid is CC(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC(C(=O)Oc2cccc(CCC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid?
The InChIKey is YBHUDQKEXBZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6NO4/c1-14(19-12-17(23(25,26)27)6-7-20(19)24(28,29)30)31-10-9-16(13-31)22(34)35-18-4-2-3-15(11-18)5-8-21(32)33/h2-4,6-7,11-12,14,16H,5,8-10,13H2,1H3,(H,32,33).
What are the key properties of 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid?
3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid has a molecular weight of 503.44 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carbonyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 155730994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).