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

C23H28ClFN2O4 — CID 42190947

IUPAC3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3F)CC2)c(Cl)c1
InChIInChI=1S/C23H28ClFN2O4/c1-29-12-9-26-23(28)16-4-6-22(20(24)13-16)31-18-7-10-27(11-8-18)15-17-3-5-19(30-2)14-21(17)25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,26,28)
InChIKeyPYOVBRBGRIBIJN-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.91
Rot. Bonds9

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

3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (PubChem CID 42190947) has the molecular formula C23H28ClFN2O4 and a molecular weight of 450.94 g/mol. Its IUPAC name is 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
PubChem CID42190947
Molecular FormulaC23H28ClFN2O4
Molecular Weight450.94 g/mol
Exact Mass450.17
IUPAC Name3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3F)CC2)c(Cl)c1
InChIInChI=1S/C23H28ClFN2O4/c1-29-12-9-26-23(28)16-4-6-22(20(24)13-16)31-18-7-10-27(11-8-18)15-17-3-5-19(30-2)14-21(17)25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,26,28)
InChIKeyPYOVBRBGRIBIJN-UHFFFAOYSA-N
XLogP3.91
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 42298282
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-4-[1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 45242115
3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25461070
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (CID 42190947) is 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3F)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The InChIKey is PYOVBRBGRIBIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O4/c1-29-12-9-26-23(28)16-4-6-22(20(24)13-16)31-18-7-10-27(11-8-18)15-17-3-5-19(30-2)14-21(17)25/h3-6,13-14,18H,7-12,15H2,1-2H3,(H,26,28).
What are the key properties of 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide has a molecular weight of 450.94 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42190947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).