3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C28H22F3NO3 — CID 127035471

IUPAC3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ccccn1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)23-11-7-20(8-12-23)22-5-3-4-19(16-22)18-35-24-13-9-21(10-14-24)25(17-27(33)34)26-6-1-2-15-32-26/h1-16,25H,17-18H2,(H,33,34)
InChIKeyVORVEWZQSRNQKB-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.95
Rot. Bonds8

About 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 127035471) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID127035471
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ccccn1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)23-11-7-20(8-12-23)22-5-3-4-19(16-22)18-35-24-13-9-21(10-14-24)25(17-27(33)34)26-6-1-2-15-32-26/h1-16,25H,17-18H2,(H,33,34)
InChIKeyVORVEWZQSRNQKB-UHFFFAOYSA-N
XLogP6.95
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bisacodyl
CID 2391
2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 127035471) is 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1ccccn1.
What is the InChIKey of 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VORVEWZQSRNQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3/c29-28(30,31)23-11-7-20(8-12-23)22-5-3-4-19(16-22)18-35-24-13-9-21(10-14-24)25(17-27(33)34)26-6-1-2-15-32-26/h1-16,25H,17-18H2,(H,33,34).
What are the key properties of 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 477.48 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 127035471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).