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

C22H22Cl2FNO3 — CID 118354075

IUPAC3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(O[C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)c(C2CC2)c1F
InChIInChI=1S/C22H22Cl2FNO3/c23-17-7-3-13(10-18(17)24)11-26-9-1-2-15(12-26)29-19-8-6-16(22(27)28)21(25)20(19)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,11-12H2,(H,27,28)/t15-/m0/s1
InChIKeyDCJDOYPOJNIRAI-HNNXBMFYSA-N
MW438.33 g/mol
LogP5.75
Rot. Bonds6

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

3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid (PubChem CID 118354075) has the molecular formula C22H22Cl2FNO3 and a molecular weight of 438.33 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
PubChem CID118354075
Molecular FormulaC22H22Cl2FNO3
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(O[C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)c(C2CC2)c1F
InChIInChI=1S/C22H22Cl2FNO3/c23-17-7-3-13(10-18(17)24)11-26-9-1-2-15(12-26)29-19-8-6-16(22(27)28)21(25)20(19)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,11-12H2,(H,27,28)/t15-/m0/s1
InChIKeyDCJDOYPOJNIRAI-HNNXBMFYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The IUPAC name of 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid (CID 118354075) is 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid.
What is the SMILES notation for 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The canonical SMILES for 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid is O=C(O)c1ccc(O[C@H]2CCCN(Cc3ccc(Cl)c(Cl)c3)C2)c(C2CC2)c1F.
What is the InChIKey of 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
The InChIKey is DCJDOYPOJNIRAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3/c23-17-7-3-13(10-18(17)24)11-26-9-1-2-15(12-26)29-19-8-6-16(22(27)28)21(25)20(19)14-4-5-14/h3,6-8,10,14-15H,1-2,4-5,9,11-12H2,(H,27,28)/t15-/m0/s1.
What are the key properties of 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid?
3-cyclopropyl-4-[(3S)-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 3-cyclopropyl-4-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid is sourced from PubChem (CID 118354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).