N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C21H20ClFN2O4 — CID 158708318

IUPACN-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)c3cc(C4CC4)on3)(C1)C2
InChIInChI=1S/C21H20ClFN2O4/c22-15-4-3-14(5-16(15)23)28-8-13(26)7-20-9-21(10-20,11-20)24-19(27)17-6-18(29-25-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,24,27)
InChIKeyIIKCCBFEWVUSHZ-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.04
Rot. Bonds8

About N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 158708318) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID158708318
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC NameN-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)c3cc(C4CC4)on3)(C1)C2
InChIInChI=1S/C21H20ClFN2O4/c22-15-4-3-14(5-16(15)23)28-8-13(26)7-20-9-21(10-20,11-20)24-19(27)17-6-18(29-25-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,24,27)
InChIKeyIIKCCBFEWVUSHZ-UHFFFAOYSA-N
XLogP4.04
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 159355547
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 160858978
2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide
CID 158251761
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]indolizine-2-carboxamide
CID 161343802
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
5-(2-cyclopropylethyl)-N-[3-[3-(3,4-difluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 161006450
(2S)-5-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-hydroxy-2-methyl-3H-1-benzofuran-2-carboxamide
CID 163549155
6-chloro-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 157322712
1-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-3-(4-chloro-3-fluorophenoxy)propan-2-one
CID 159422064
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
5-(2-cyclopropylethyl)-N-[3-[3-(4-fluoro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 162017742
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 158708318) is N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)CC12CC(NC(=O)c3cc(C4CC4)on3)(C1)C2.
What is the InChIKey of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is IIKCCBFEWVUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-15-4-3-14(5-16(15)23)28-8-13(26)7-20-9-21(10-20,11-20)24-19(27)17-6-18(29-25-17)12-1-2-12/h3-6,12H,1-2,7-11H2,(H,24,27).
What are the key properties of N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 418.85 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 158708318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).