4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid

C22H23ClFNO3 — CID 118110819

IUPAC4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1F
InChIInChI=1S/C22H23ClFNO3/c23-19-6-2-1-4-15(19)12-25-9-3-5-16(13-25)28-21-11-20(24)18(22(26)27)10-17(21)14-7-8-14/h1-2,4,6,10-11,14,16H,3,5,7-9,12-13H2,(H,26,27)/t16-/m1/s1
InChIKeyIAFIUSQFFOHFTN-MRXNPFEDSA-N
MW403.88 g/mol
LogP5.10
Rot. Bonds6

About 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid

4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118110819) has the molecular formula C22H23ClFNO3 and a molecular weight of 403.88 g/mol. Its IUPAC name is 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118110819
Molecular FormulaC22H23ClFNO3
Molecular Weight403.88 g/mol
Exact Mass403.14
IUPAC Name4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1F
InChIInChI=1S/C22H23ClFNO3/c23-19-6-2-1-4-15(19)12-25-9-3-5-16(13-25)28-21-11-20(24)18(22(26)27)10-17(21)14-7-8-14/h1-2,4,6,10-11,14,16H,3,5,7-9,12-13H2,(H,26,27)/t16-/m1/s1
InChIKeyIAFIUSQFFOHFTN-MRXNPFEDSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.88
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
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
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111371
4-[(3R,6S)-1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118120532

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid (CID 118110819) is 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1F.
What is the InChIKey of 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is IAFIUSQFFOHFTN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClFNO3/c23-19-6-2-1-4-15(19)12-25-9-3-5-16(13-25)28-21-11-20(24)18(22(26)27)10-17(21)14-7-8-14/h1-2,4,6,10-11,14,16H,3,5,7-9,12-13H2,(H,26,27)/t16-/m1/s1.
What are the key properties of 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid?
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 403.88 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118110819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).