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

C23H26FNO3 — CID 118353520

IUPAC5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)O)cc3C3CC3)C2)cc1
InChIInChI=1S/C23H26FNO3/c1-15-4-6-16(7-5-15)13-25-10-2-3-18(14-25)28-22-12-21(24)20(23(26)27)11-19(22)17-8-9-17/h4-7,11-12,17-18H,2-3,8-10,13-14H2,1H3,(H,26,27)
InChIKeyNGYMOOIQFLHSKK-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.75
Rot. Bonds6

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

5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid (PubChem CID 118353520) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
PubChem CID118353520
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
SMILESCc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)O)cc3C3CC3)C2)cc1
InChIInChI=1S/C23H26FNO3/c1-15-4-6-16(7-5-15)13-25-10-2-3-18(14-25)28-22-12-21(24)20(23(26)27)11-19(22)17-8-9-17/h4-7,11-12,17-18H,2-3,8-10,13-14H2,1H3,(H,26,27)
InChIKeyNGYMOOIQFLHSKK-UHFFFAOYSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.75
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-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid (CID 118353520) is 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid is Cc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)O)cc3C3CC3)C2)cc1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid?
The InChIKey is NGYMOOIQFLHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-15-4-6-16(7-5-15)13-25-10-2-3-18(14-25)28-22-12-21(24)20(23(26)27)11-19(22)17-8-9-17/h4-7,11-12,17-18H,2-3,8-10,13-14H2,1H3,(H,26,27).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid?
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid has a molecular weight of 383.46 g/mol, XLogP of 4.75, 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-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 118353520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).