2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid

C26H32ClFN2O3 — CID 69261801

IUPAC2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
SMILESCCc1cc(OC2CCN(CC3CCN(c4ccc(F)cc4C(=O)O)CC3)CC2)ccc1Cl
InChIInChI=1S/C26H32ClFN2O3/c1-2-19-15-22(4-5-24(19)27)33-21-9-11-29(12-10-21)17-18-7-13-30(14-8-18)25-6-3-20(28)16-23(25)26(31)32/h3-6,15-16,18,21H,2,7-14,17H2,1H3,(H,31,32)
InChIKeyNQOWNRQDIFGEKW-UHFFFAOYSA-N
MW475.00 g/mol
LogP5.50
Rot. Bonds7

About 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid

2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid (PubChem CID 69261801) has the molecular formula C26H32ClFN2O3 and a molecular weight of 475.00 g/mol. Its IUPAC name is 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
PubChem CID69261801
Molecular FormulaC26H32ClFN2O3
Molecular Weight475.00 g/mol
Exact Mass474.21
IUPAC Name2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
SMILESCCc1cc(OC2CCN(CC3CCN(c4ccc(F)cc4C(=O)O)CC3)CC2)ccc1Cl
InChIInChI=1S/C26H32ClFN2O3/c1-2-19-15-22(4-5-24(19)27)33-21-9-11-29(12-10-21)17-18-7-13-30(14-8-18)25-6-3-20(28)16-23(25)26(31)32/h3-6,15-16,18,21H,2,7-14,17H2,1H3,(H,31,32)
InChIKeyNQOWNRQDIFGEKW-UHFFFAOYSA-N
XLogP5.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid (CID 69261801) is 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid is CCc1cc(OC2CCN(CC3CCN(c4ccc(F)cc4C(=O)O)CC3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
The InChIKey is NQOWNRQDIFGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3/c1-2-19-15-22(4-5-24(19)27)33-21-9-11-29(12-10-21)17-18-7-13-30(14-8-18)25-6-3-20(28)16-23(25)26(31)32/h3-6,15-16,18,21H,2,7-14,17H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid?
2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid has a molecular weight of 475.00 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 69261801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).