1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride

C17H24Cl2FN3O2 — CID 120500954

IUPAC1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(N)C(C)C(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1.Cl
InChIInChI=1S/C17H23ClFN3O2.ClH/c1-10(11(2)20)17(24)22-7-5-12(6-8-22)16(23)21-13-3-4-15(19)14(18)9-13;/h3-4,9-12H,5-8,20H2,1-2H3,(H,21,23);1H
InChIKeyIYWURVAUDRRBNT-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.06
Rot. Bonds4

About 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride

1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 120500954) has the molecular formula C17H24Cl2FN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
PubChem CID120500954
Molecular FormulaC17H24Cl2FN3O2
Molecular Weight392.30 g/mol
Exact Mass391.12
IUPAC Name1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(N)C(C)C(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1.Cl
InChIInChI=1S/C17H23ClFN3O2.ClH/c1-10(11(2)20)17(24)22-7-5-12(6-8-22)16(23)21-13-3-4-15(19)14(18)9-13;/h3-4,9-12H,5-8,20H2,1-2H3,(H,21,23);1H
InChIKeyIYWURVAUDRRBNT-UHFFFAOYSA-N
XLogP3.06
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31789168
1-(3-aminopropanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119325792
1-(2-amino-2-methylpentanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119787425
N-(3,4-difluorophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31786532
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
2-[4-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976184
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
1-(5-amino-2-methylbenzoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 120633299
1-(3-aminobutanoyl)-N-(3,4-dichlorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119798327
1-[2-(4-aminophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 119787390
N-(3-chloro-4-fluorophenyl)-1-(3-hydroxypropyl)piperidine-4-carboxamide
CID 111148135

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride (CID 120500954) is 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride is CC(N)C(C)C(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1.Cl.
What is the InChIKey of 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is IYWURVAUDRRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2.ClH/c1-10(11(2)20)17(24)22-7-5-12(6-8-22)16(23)21-13-3-4-15(19)14(18)9-13;/h3-4,9-12H,5-8,20H2,1-2H3,(H,21,23);1H.
What are the key properties of 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride?
1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 392.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylbutanoyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120500954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).