3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide

C22H24ClN3O3 — CID 159517030

IUPAC3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1cc(OCC(=O)NC23CC(C(=O)NCCc4ccncc4)(C2)C3)ccc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-15-10-17(2-3-18(15)23)29-11-19(27)26-22-12-21(13-22,14-22)20(28)25-9-6-16-4-7-24-8-5-16/h2-5,7-8,10H,6,9,11-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyWPFOUUOTIHDIPJ-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.82
Rot. Bonds8

About 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 159517030) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID159517030
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
SMILESCc1cc(OCC(=O)NC23CC(C(=O)NCCc4ccncc4)(C2)C3)ccc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-15-10-17(2-3-18(15)23)29-11-19(27)26-22-12-21(13-22,14-22)20(28)25-9-6-16-4-7-24-8-5-16/h2-5,7-8,10H,6,9,11-14H2,1H3,(H,25,28)(H,26,27)
InChIKeyWPFOUUOTIHDIPJ-UHFFFAOYSA-N
XLogP2.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157175024
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-pyrazol-1-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 138736201
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65450765
N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
CID 158400664
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-pyridin-2-ylbicyclo[1.1.1]pentane-1-carboxamide
CID 142585993
N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
CID 163466305
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 160790461
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-phenylpyridine-2-carboxamide
CID 157221769

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide (CID 159517030) is 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide is Cc1cc(OCC(=O)NC23CC(C(=O)NCCc4ccncc4)(C2)C3)ccc1Cl.
What is the InChIKey of 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is WPFOUUOTIHDIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-15-10-17(2-3-18(15)23)29-11-19(27)26-22-12-21(13-22,14-22)20(28)25-9-6-16-4-7-24-8-5-16/h2-5,7-8,10H,6,9,11-14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 159517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).