N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H13ClF2N4O3 — CID 86957921

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C19H13ClF2N4O3/c20-11-3-1-10(2-4-11)18-24-17(29-26-18)9-23-19(27)16-8-15(25-28-16)13-7-12(21)5-6-14(13)22/h1-7,16H,8-9H2,(H,23,27)
InChIKeySJCGYZSPPUXYAK-UHFFFAOYSA-N
MW418.79 g/mol
LogP3.48
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 86957921) has the molecular formula C19H13ClF2N4O3 and a molecular weight of 418.79 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID86957921
Molecular FormulaC19H13ClF2N4O3
Molecular Weight418.79 g/mol
Exact Mass418.06
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C19H13ClF2N4O3/c20-11-3-1-10(2-4-11)18-24-17(29-26-18)9-23-19(27)16-8-15(25-28-16)13-7-12(21)5-6-14(13)22/h1-7,16H,8-9H2,(H,23,27)
InChIKeySJCGYZSPPUXYAK-UHFFFAOYSA-N
XLogP3.48
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-(4-chlorophenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498199
(5R)-3-(2,5-difluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95171621
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 83289940
(5R)-3-(2,5-difluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807157
(5S)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124750059
3-(2,5-difluorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 56788132
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 132668566
(5S)-3-(4-chlorophenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498728
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 86957880
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 99807177
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
CID 8836688
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 86957921) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SJCGYZSPPUXYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4O3/c20-11-3-1-10(2-4-11)18-24-17(29-26-18)9-23-19(27)16-8-15(25-28-16)13-7-12(21)5-6-14(13)22/h1-7,16H,8-9H2,(H,23,27).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 418.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 86957921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).