4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid

C23H25F3N2O3 — CID 90017570

IUPAC4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CC4)CC3)nc2)cc1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)22(9-10-22)15-28-11-7-16(8-12-28)14-31-20-6-5-19(13-27-20)17-1-3-18(4-2-17)21(29)30/h1-6,13,16H,7-12,14-15H2,(H,29,30)
InChIKeyCEOYAUJAOHZLDV-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.88
Rot. Bonds7

About 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid

4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid (PubChem CID 90017570) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
PubChem CID90017570
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CC4)CC3)nc2)cc1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)22(9-10-22)15-28-11-7-16(8-12-28)14-31-20-6-5-19(13-27-20)17-1-3-18(4-2-17)21(29)30/h1-6,13,16H,7-12,14-15H2,(H,29,30)
InChIKeyCEOYAUJAOHZLDV-UHFFFAOYSA-N
XLogP4.88
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid (CID 90017570) is 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CC4)CC3)nc2)cc1.
What is the InChIKey of 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
The InChIKey is CEOYAUJAOHZLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-23(25,26)22(9-10-22)15-28-11-7-16(8-12-28)14-31-20-6-5-19(13-27-20)17-1-3-18(4-2-17)21(29)30/h1-6,13,16H,7-12,14-15H2,(H,29,30).
What are the key properties of 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid?
4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid has a molecular weight of 434.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 90017570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).