1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

C26H20F3N3O4 — CID 90124311

IUPAC1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H20F3N3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27/h3-15H,1-2H3,(H,31,33,34)
InChIKeyVJEJDIRDEVUCJK-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.28
Rot. Bonds6

About 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate

1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (PubChem CID 90124311) has the molecular formula C26H20F3N3O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
PubChem CID90124311
Molecular FormulaC26H20F3N3O4
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate
SMILESCC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H20F3N3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27/h3-15H,1-2H3,(H,31,33,34)
InChIKeyVJEJDIRDEVUCJK-UHFFFAOYSA-N
XLogP6.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate (CID 90124311) is 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is CC(OC(=O)NC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
The InChIKey is VJEJDIRDEVUCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O4/c1-15(16-10-12-19(13-11-16)26(2,28)29)35-25(34)31-23(33)18-7-5-6-17(14-18)22-30-24(36-32-22)20-8-3-4-9-21(20)27/h3-15H,1-2H3,(H,31,33,34).
What are the key properties of 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate?
1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate has a molecular weight of 495.46 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)phenyl]ethyl N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoyl]carbamate is sourced from PubChem (CID 90124311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).