N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide

C20H26ClN5O3 — CID 90224677

IUPACN-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide
SMILESCc1cc(Cl)cc(OCC(=O)N2CCC(NC(=O)CCCc3cn[nH]n3)CC2)c1
InChIInChI=1S/C20H26ClN5O3/c1-14-9-15(21)11-18(10-14)29-13-20(28)26-7-5-16(6-8-26)23-19(27)4-2-3-17-12-22-25-24-17/h9-12,16H,2-8,13H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyDQVOZZOLJSJXQS-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.28
Rot. Bonds8

About N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide

N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide (PubChem CID 90224677) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide
PubChem CID90224677
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC NameN-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide
SMILESCc1cc(Cl)cc(OCC(=O)N2CCC(NC(=O)CCCc3cn[nH]n3)CC2)c1
InChIInChI=1S/C20H26ClN5O3/c1-14-9-15(21)11-18(10-14)29-13-20(28)26-7-5-16(6-8-26)23-19(27)4-2-3-17-12-22-25-24-17/h9-12,16H,2-8,13H2,1H3,(H,23,27)(H,22,24,25)
InChIKeyDQVOZZOLJSJXQS-UHFFFAOYSA-N
XLogP2.28
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dichlorophenyl)ethyl 4-[4-(2H-triazol-4-yl)butanoylamino]piperidine-1-carboxylate
CID 90218960
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 108555517
[1-[4-(2H-triazol-4-yl)butanoyl]azepan-4-yl]carbamic acid
CID 90219006
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]pentanamide
CID 110822925
N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556384
N-(1-propan-2-ylpiperidin-4-yl)-4-(2H-triazol-4-yl)butanamide;N-(1-propan-2-ylpiperidin-4-yl)-5-(2H-triazol-4-yl)pentanamide;N-(1-propan-2-ylpiperidin-4-yl)-3-(2H-triazol-4-yl)propanamide
CID 158231246
tert-butyl 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2H-triazol-4-yl)hexanamide
CID 90219206
3-(4-chlorophenyl)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108556618
4-(2-methylphenoxy)-N-[1-(2-phenoxyacetyl)piperidin-4-yl]butanamide
CID 108553764
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108557001

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide?
The IUPAC name of N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide (CID 90224677) is N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide.
What is the SMILES notation for N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide?
The canonical SMILES for N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide is Cc1cc(Cl)cc(OCC(=O)N2CCC(NC(=O)CCCc3cn[nH]n3)CC2)c1.
What is the InChIKey of N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide?
The InChIKey is DQVOZZOLJSJXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-14-9-15(21)11-18(10-14)29-13-20(28)26-7-5-16(6-8-26)23-19(27)4-2-3-17-12-22-25-24-17/h9-12,16H,2-8,13H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide?
N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide has a molecular weight of 419.91 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-5-methylphenoxy)acetyl]piperidin-4-yl]-4-(2H-triazol-4-yl)butanamide is sourced from PubChem (CID 90224677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).