N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide

C22H19ClFN5O3 — CID 155264573

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)c3ccc(-n4cncn4)cc3)(C1)C2
InChIInChI=1S/C22H19ClFN5O3/c23-17-6-5-16(7-18(17)24)32-8-19(30)27-21-9-22(10-21,11-21)28-20(31)14-1-3-15(4-2-14)29-13-25-12-26-29/h1-7,12-13H,8-11H2,(H,27,30)(H,28,31)
InChIKeyWFTXEZLAQDGSKP-UHFFFAOYSA-N
MW455.88 g/mol
LogP2.66
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 155264573) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID155264573
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)c3ccc(-n4cncn4)cc3)(C1)C2
InChIInChI=1S/C22H19ClFN5O3/c23-17-6-5-16(7-18(17)24)32-8-19(30)27-21-9-22(10-21,11-21)28-20(31)14-1-3-15(4-2-14)29-13-25-12-26-29/h1-7,12-13H,8-11H2,(H,27,30)(H,28,31)
InChIKeyWFTXEZLAQDGSKP-UHFFFAOYSA-N
XLogP2.66
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(3,4-dichlorophenyl)-2-oxoethyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610373
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethoxy)pyridine-3-carboxamide
CID 142586159
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 162282239
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 155265185
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 155264573) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)c3ccc(-n4cncn4)cc3)(C1)C2.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is WFTXEZLAQDGSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-17-6-5-16(7-18(17)24)32-8-19(30)27-21-9-22(10-21,11-21)28-20(31)14-1-3-15(4-2-14)29-13-25-12-26-29/h1-7,12-13H,8-11H2,(H,27,30)(H,28,31).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 455.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 155264573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).