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

C24H26Cl2FNO3 — CID 122699949

IUPAC5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C24H26Cl2FNO3/c1-14(17-8-18(25)10-19(26)9-17)28-6-4-15(5-7-28)13-31-23-12-22(27)21(24(29)30)11-20(23)16-2-3-16/h8-12,14-16H,2-7,13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyGDQWPEIPFZWCLX-AWEZNQCLSA-N
MW466.38 g/mol
LogP6.56
Rot. Bonds7

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

5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid (PubChem CID 122699949) has the molecular formula C24H26Cl2FNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid
PubChem CID122699949
Molecular FormulaC24H26Cl2FNO3
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Name5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)O)cc2C2CC2)CC1
InChIInChI=1S/C24H26Cl2FNO3/c1-14(17-8-18(25)10-19(26)9-17)28-6-4-15(5-7-28)13-31-23-12-22(27)21(24(29)30)11-20(23)16-2-3-16/h8-12,14-16H,2-7,13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyGDQWPEIPFZWCLX-AWEZNQCLSA-N
XLogP6.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid (CID 122699949) is 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid is C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid?
The InChIKey is GDQWPEIPFZWCLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H26Cl2FNO3/c1-14(17-8-18(25)10-19(26)9-17)28-6-4-15(5-7-28)13-31-23-12-22(27)21(24(29)30)11-20(23)16-2-3-16/h8-12,14-16H,2-7,13H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid has a molecular weight of 466.38 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 122699949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).