5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid

C23H25F2NO3 — CID 118353523

IUPAC5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1
InChIKeyPDIYOFXPQQMZFF-PIVQAISJSA-N
MW401.45 g/mol
LogP5.14
Rot. Bonds6

About 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid

5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid (PubChem CID 118353523) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
PubChem CID118353523
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
SMILESC[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1
InChIKeyPDIYOFXPQQMZFF-PIVQAISJSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 131743623
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
4-[1-[1-(5-chloro-6-cyclopropyl-2-pyridinyl)ethyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849880
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
3-(4-fluorophenoxy)-1-propan-2-ylpiperidine
CID 138636971
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid (CID 118353523) is 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid is C[C@@H](c1ccc(F)cc1)N1CCCC(Oc2cc(F)c(C(=O)O)cc2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
The InChIKey is PDIYOFXPQQMZFF-PIVQAISJSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-14(15-6-8-17(24)9-7-15)26-10-2-3-18(13-26)29-22-12-21(25)20(23(27)28)11-19(22)16-4-5-16/h6-9,11-12,14,16,18H,2-5,10,13H2,1H3,(H,27,28)/t14-,18?/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid?
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid has a molecular weight of 401.45 g/mol, XLogP of 5.14, 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-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 118353523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).