2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide

C17H13ClF3N3O3 — CID 167268216

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1C=C(c2nnc([C@@H]3CC3(F)F)o2)C1
InChIInChI=1S/C17H13ClF3N3O3/c18-12-2-1-10(5-13(12)19)26-7-14(25)22-9-3-8(4-9)15-23-24-16(27-15)11-6-17(11,20)21/h1-3,5,9,11H,4,6-7H2,(H,22,25)/t9?,11-/m0/s1
InChIKeyKIFFOVVZQKSOHC-UMJHXOGRSA-N
MW399.76 g/mol
LogP3.34
Rot. Bonds6

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide (PubChem CID 167268216) has the molecular formula C17H13ClF3N3O3 and a molecular weight of 399.76 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide
PubChem CID167268216
Molecular FormulaC17H13ClF3N3O3
Molecular Weight399.76 g/mol
Exact Mass399.06
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1C=C(c2nnc([C@@H]3CC3(F)F)o2)C1
InChIInChI=1S/C17H13ClF3N3O3/c18-12-2-1-10(5-13(12)19)26-7-14(25)22-9-3-8(4-9)15-23-24-16(27-15)11-6-17(11,20)21/h1-3,5,9,11H,4,6-7H2,(H,22,25)/t9?,11-/m0/s1
InChIKeyKIFFOVVZQKSOHC-UMJHXOGRSA-N
XLogP3.34
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 142586447
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]cyclohexyl]acetamide
CID 165399649
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[5-[(2,2-difluorocyclopropyl)methoxy]-1,3,4-oxadiazol-2-yl]piperidin-3-yl]acetamide
CID 155234692
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6S)-4,4-difluoro-6-[5-[1-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]acetamide
CID 175887914
2-(4-chloro-3-fluorophenoxy)-N-[2-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 169019072
CID 155714376
CID 155714376
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[(3R)-3-[5-[3-[bis(methylamino)amino]cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.1.1]hexanyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 137491611
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide (CID 167268216) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC1C=C(c2nnc([C@@H]3CC3(F)F)o2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide?
The InChIKey is KIFFOVVZQKSOHC-UMJHXOGRSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3/c18-12-2-1-10(5-13(12)19)26-7-14(25)22-9-3-8(4-9)15-23-24-16(27-15)11-6-17(11,20)21/h1-3,5,9,11H,4,6-7H2,(H,22,25)/t9?,11-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide has a molecular weight of 399.76 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[5-[(1S)-2,2-difluorocyclopropyl]-1,3,4-oxadiazol-2-yl]cyclobut-2-en-1-yl]acetamide is sourced from PubChem (CID 167268216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).