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

C22H22Cl2FNO3 — CID 118111436

IUPAC5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC[C@@H](Oc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h6-10,13,17H,1-5,11-12H2,(H,27,28)/t17-/m1/s1
InChIKeyVHQJIAMBOQKRGU-QGZVFWFLSA-N
MW438.33 g/mol
LogP5.75
Rot. Bonds6

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

5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118111436) has the molecular formula C22H22Cl2FNO3 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID118111436
Molecular FormulaC22H22Cl2FNO3
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2CCC[C@@H](Oc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C22H22Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h6-10,13,17H,1-5,11-12H2,(H,27,28)/t17-/m1/s1
InChIKeyVHQJIAMBOQKRGU-QGZVFWFLSA-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 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 118111436) is 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2CCC[C@@H](Oc3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is VHQJIAMBOQKRGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22Cl2FNO3/c23-15-7-16(24)9-18(8-15)29-17-2-1-5-26(12-17)11-14-6-21(25)20(22(27)28)10-19(14)13-3-4-13/h6-10,13,17H,1-5,11-12H2,(H,27,28)/t17-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(3R)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-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)-3-(3,5-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118111436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).