2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C27H25F4NO2 — CID 71454635

IUPAC2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F4NO2/c1-17(26(33)34)20-8-13-23(24(16-20)18-4-9-21(10-5-18)27(29,30)31)25(32-14-2-3-15-32)19-6-11-22(28)12-7-19/h4-13,16-17,25H,2-3,14-15H2,1H3,(H,33,34)
InChIKeyPVYKJOFOAMQCMI-UHFFFAOYSA-N
MW471.49 g/mol
LogP6.88
Rot. Bonds6

About 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71454635) has the molecular formula C27H25F4NO2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71454635
Molecular FormulaC27H25F4NO2
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F4NO2/c1-17(26(33)34)20-8-13-23(24(16-20)18-4-9-21(10-5-18)27(29,30)31)25(32-14-2-3-15-32)19-6-11-22(28)12-7-19/h4-13,16-17,25H,2-3,14-15H2,1H3,(H,33,34)
InChIKeyPVYKJOFOAMQCMI-UHFFFAOYSA-N
XLogP6.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609
2-[3-(4-Tert-butylphenyl)-4-[(4-fluorophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 68414302
6-[(4-Fluorophenyl)(4-methyl-1-piperidinyl)methyl]-a-methyl-4'-(trifluoromethyl)-[1,1'-biphenyl]-3-acetic acid
CID 68414868
2-[4-[(4-Fluorophenyl)-piperidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 68416025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71454635) is 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(c2ccc(F)cc2)N2CCCC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is PVYKJOFOAMQCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO2/c1-17(26(33)34)20-8-13-23(24(16-20)18-4-9-21(10-5-18)27(29,30)31)25(32-14-2-3-15-32)19-6-11-22(28)12-7-19/h4-13,16-17,25H,2-3,14-15H2,1H3,(H,33,34).
What are the key properties of 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 471.49 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)-pyrrolidin-1-ylmethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71454635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).