3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

C22H25ClF2N2O3 — CID 25279797

IUPAC3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClF2N2O3/c1-29-11-8-26-22(28)16-3-5-21(18(23)13-16)30-17-6-9-27(10-7-17)14-15-2-4-19(24)20(25)12-15/h2-5,12-13,17H,6-11,14H2,1H3,(H,26,28)
InChIKeyNDVQELHLBFVILT-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.04
Rot. Bonds8

About 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (PubChem CID 25279797) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
PubChem CID25279797
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C22H25ClF2N2O3/c1-29-11-8-26-22(28)16-3-5-21(18(23)13-16)30-17-6-9-27(10-7-17)14-15-2-4-19(24)20(25)12-15/h2-5,12-13,17H,6-11,14H2,1H3,(H,26,28)
InChIKeyNDVQELHLBFVILT-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (CID 25279797) is 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The InChIKey is NDVQELHLBFVILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-29-11-8-26-22(28)16-3-5-21(18(23)13-16)30-17-6-9-27(10-7-17)14-15-2-4-19(24)20(25)12-15/h2-5,12-13,17H,6-11,14H2,1H3,(H,26,28).
What are the key properties of 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide has a molecular weight of 438.90 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 25279797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).