5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid

C23H23F4NO3 — CID 118353804

IUPAC5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1F
InChIInChI=1S/C23H23F4NO3/c24-20-11-21(18(15-6-7-15)10-19(20)22(29)30)31-17-5-2-8-28(13-17)12-14-3-1-4-16(9-14)23(25,26)27/h1,3-4,9-11,15,17H,2,5-8,12-13H2,(H,29,30)
InChIKeyDZLZSKUDSZBCCH-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.46
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid

5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid (PubChem CID 118353804) has the molecular formula C23H23F4NO3 and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
PubChem CID118353804
Molecular FormulaC23H23F4NO3
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Name5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1F
InChIInChI=1S/C23H23F4NO3/c24-20-11-21(18(15-6-7-15)10-19(20)22(29)30)31-17-5-2-8-28(13-17)12-14-3-1-4-16(9-14)23(25,26)27/h1,3-4,9-11,15,17H,2,5-8,12-13H2,(H,29,30)
InChIKeyDZLZSKUDSZBCCH-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
CID 118111220
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111223
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid (CID 118353804) is 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid is O=C(O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
The InChIKey is DZLZSKUDSZBCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO3/c24-20-11-21(18(15-6-7-15)10-19(20)22(29)30)31-17-5-2-8-28(13-17)12-14-3-1-4-16(9-14)23(25,26)27/h1,3-4,9-11,15,17H,2,5-8,12-13H2,(H,29,30).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid?
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid has a molecular weight of 437.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 118353804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).