5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide

C21H23ClFN3O3 — CID 86937585

IUPAC5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC2CCCN(Cc3ccc(F)cc3Cl)C2)c1
InChIInChI=1S/C21H23ClFN3O3/c1-13(27)24-16-6-7-20(28)18(10-16)21(29)25-17-3-2-8-26(12-17)11-14-4-5-15(23)9-19(14)22/h4-7,9-10,17,28H,2-3,8,11-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyRZDFPZMPWMXPAF-UHFFFAOYSA-N
MW419.88 g/mol
LogP3.54
Rot. Bonds5

About 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide

5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide (PubChem CID 86937585) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
PubChem CID86937585
Molecular FormulaC21H23ClFN3O3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC2CCCN(Cc3ccc(F)cc3Cl)C2)c1
InChIInChI=1S/C21H23ClFN3O3/c1-13(27)24-16-6-7-20(28)18(10-16)21(29)25-17-3-2-8-26(12-17)11-14-4-5-15(23)9-19(14)22/h4-7,9-10,17,28H,2-3,8,11-12H2,1H3,(H,24,27)(H,25,29)
InChIKeyRZDFPZMPWMXPAF-UHFFFAOYSA-N
XLogP3.54
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111116918
(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
CID 119884082
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 146136430
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
CID 119884077
(2S,5R)-5-(aminomethyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
N-(1-benzylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 75874280
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea
CID 47349344
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119884069
N-(1-ethylpiperidin-3-yl)-2-hydroxy-5-methylbenzamide
CID 47344801

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide?
The IUPAC name of 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide (CID 86937585) is 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide is CC(=O)Nc1ccc(O)c(C(=O)NC2CCCN(Cc3ccc(F)cc3Cl)C2)c1.
What is the InChIKey of 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide?
The InChIKey is RZDFPZMPWMXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-13(27)24-16-6-7-20(28)18(10-16)21(29)25-17-3-2-8-26(12-17)11-14-4-5-15(23)9-19(14)22/h4-7,9-10,17,28H,2-3,8,11-12H2,1H3,(H,24,27)(H,25,29).
What are the key properties of 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide?
5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide has a molecular weight of 419.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 86937585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).