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

C23H24Cl2FNO2 — CID 118353810

IUPAC5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29)
InChIKeyAKEPISHETDWKDB-UHFFFAOYSA-N
MW436.35 g/mol
LogP6.16
Rot. Bonds6

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

5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118353810) has the molecular formula C23H24Cl2FNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
PubChem CID118353810
Molecular FormulaC23H24Cl2FNO2
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29)
InChIKeyAKEPISHETDWKDB-UHFFFAOYSA-N
XLogP6.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid (CID 118353810) is 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is AKEPISHETDWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FNO2/c24-18-7-15(8-19(25)10-18)13-27-5-1-2-14(12-27)6-17-9-22(26)21(23(28)29)11-20(17)16-3-4-16/h7-11,14,16H,1-6,12-13H2,(H,28,29).
What are the key properties of 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 436.35 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118353810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).