4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride

C18H25ClFN5O2 — CID 120645023

IUPAC4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C18H24FN5O2.ClH/c1-24-18(22-17(23-24)13-7-9-20-10-8-13)21-16(25)6-3-11-26-15-5-2-4-14(19)12-15;/h2,4-5,12-13,20H,3,6-11H2,1H3,(H,21,22,23,25);1H
InChIKeySNEHEWCFWLCAAO-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.64
Rot. Bonds7

About 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride

4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride (PubChem CID 120645023) has the molecular formula C18H25ClFN5O2 and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
PubChem CID120645023
Molecular FormulaC18H25ClFN5O2
Molecular Weight397.88 g/mol
Exact Mass397.17
IUPAC Name4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)CCCOc1cccc(F)c1
InChIInChI=1S/C18H24FN5O2.ClH/c1-24-18(22-17(23-24)13-7-9-20-10-8-13)21-16(25)6-3-11-26-15-5-2-4-14(19)12-15;/h2,4-5,12-13,20H,3,6-11H2,1H3,(H,21,22,23,25);1H
InChIKeySNEHEWCFWLCAAO-UHFFFAOYSA-N
XLogP2.64
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide
CID 120643222
4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120644460
4-methoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120642134
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-(4-propoxyphenyl)propanamide;hydrochloride
CID 120644292
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 120642674
4-(2,4-dimethoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120644318
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-thiophen-2-ylbutanamide;hydrochloride
CID 120642605
3-(4-ethoxyphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)propanamide;hydrochloride
CID 120644136
2-(3-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide;hydrochloride
CID 120643521
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 120642790
2-(2,6-dimethylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120645086
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The IUPAC name of 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride (CID 120645023) is 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)CCCOc1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The InChIKey is SNEHEWCFWLCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2.ClH/c1-24-18(22-17(23-24)13-7-9-20-10-8-13)21-16(25)6-3-11-26-15-5-2-4-14(19)12-15;/h2,4-5,12-13,20H,3,6-11H2,1H3,(H,21,22,23,25);1H.
What are the key properties of 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride has a molecular weight of 397.88 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 120645023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).