[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid

C22H19ClF2N4O5 — CID 123599974

IUPAC[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid
SMILESCCN(C(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIInChI=1S/C22H19ClF2N4O5/c1-3-29(20(30)22(9-33-10-22)27-21(31)32)17-5-4-12(6-15(17)24)14-7-13(23)8-16(25)18(14)19-26-11(2)34-28-19/h4-8,27H,3,9-10H2,1-2H3,(H,31,32)
InChIKeyROZAZGZJOZROOU-UHFFFAOYSA-N
MW492.87 g/mol
LogP4.03
Rot. Bonds6

About [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid

[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid (PubChem CID 123599974) has the molecular formula C22H19ClF2N4O5 and a molecular weight of 492.87 g/mol. Its IUPAC name is [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid
PubChem CID123599974
Molecular FormulaC22H19ClF2N4O5
Molecular Weight492.87 g/mol
Exact Mass492.10
IUPAC Name[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid
SMILESCCN(C(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
InChIInChI=1S/C22H19ClF2N4O5/c1-3-29(20(30)22(9-33-10-22)27-21(31)32)17-5-4-12(6-15(17)24)14-7-13(23)8-16(25)18(14)19-26-11(2)34-28-19/h4-8,27H,3,9-10H2,1-2H3,(H,31,32)
InChIKeyROZAZGZJOZROOU-UHFFFAOYSA-N
XLogP4.03
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
CID 57382878
N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 123492645
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382967
[7-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dihydro-2H-chromen-4-yl]azanide;1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
CID 158075443
1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
CID 70858904
1-[(1R)-1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2-fluoroacetyl)amino]urea
CID 70858951
5-amino-N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyridine-3-carboxamide
CID 57382965
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-4-methylthiadiazole-5-carboxamide
CID 57382877
1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
CID 70858826
1-[1-[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 90904829
6-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 71208473
(1S)-5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;sulfane
CID 158427563

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid?
The IUPAC name of [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid (CID 123599974) is [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid.
What is the SMILES notation for [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid?
The canonical SMILES for [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid is CCN(C(=O)C1(NC(=O)O)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F.
What is the InChIKey of [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid?
The InChIKey is ROZAZGZJOZROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O5/c1-3-29(20(30)22(9-33-10-22)27-21(31)32)17-5-4-12(6-15(17)24)14-7-13(23)8-16(25)18(14)19-26-11(2)34-28-19/h4-8,27H,3,9-10H2,1-2H3,(H,31,32).
What are the key properties of [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid?
[3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid has a molecular weight of 492.87 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]-ethylcarbamoyl]oxetan-3-yl]carbamic acid is sourced from PubChem (CID 123599974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).