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

C22H22Cl2FNO3 — CID 118111029

IUPAC5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-18-6-3-13(8-19(18)24)11-26-7-1-2-15(12-26)29-21-10-20(25)17(22(27)28)9-16(21)14-4-5-14/h3,6,8-10,14-15H,1-2,4-5,7,11-12H2,(H,27,28)/t15-/m1/s1
InChIKeyFCPAVSDMPFIKLH-OAHLLOKOSA-N
MW438.33 g/mol
LogP5.75
Rot. Bonds6

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

5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid (PubChem CID 118111029) has the molecular formula C22H22Cl2FNO3 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
PubChem CID118111029
Molecular FormulaC22H22Cl2FNO3
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-18-6-3-13(8-19(18)24)11-26-7-1-2-15(12-26)29-21-10-20(25)17(22(27)28)9-16(21)14-4-5-14/h3,6,8-10,14-15H,1-2,4-5,7,11-12H2,(H,27,28)/t15-/m1/s1
InChIKeyFCPAVSDMPFIKLH-OAHLLOKOSA-N
XLogP5.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid with MolForge

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Related Compounds

5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118354075
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
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
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid (CID 118111029) is 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The InChIKey is FCPAVSDMPFIKLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3/c23-18-6-3-13(8-19(18)24)11-26-7-1-2-15(12-26)29-21-10-20(25)17(22(27)28)9-16(21)14-4-5-14/h3,6,8-10,14-15H,1-2,4-5,7,11-12H2,(H,27,28)/t15-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid has a molecular weight of 438.33 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid is sourced from PubChem (CID 118111029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).