1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C27H22FN3O3 — CID 75182769

IUPAC1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C27H22FN3O3/c1-17-25(30-27(32)33-18(2)23-5-3-4-6-24(23)28)26(34-31-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-16-29/h3-14,18H,15H2,1-2H3,(H,30,32)
InChIKeyGGBQHSGLUNQRHB-UHFFFAOYSA-N
MW455.49 g/mol
LogP6.83
Rot. Bonds6

About 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 75182769) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID75182769
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C27H22FN3O3/c1-17-25(30-27(32)33-18(2)23-5-3-4-6-24(23)28)26(34-31-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-16-29/h3-14,18H,15H2,1-2H3,(H,30,32)
InChIKeyGGBQHSGLUNQRHB-UHFFFAOYSA-N
XLogP6.83
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 75182769) is 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is GGBQHSGLUNQRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-17-25(30-27(32)33-18(2)23-5-3-4-6-24(23)28)26(34-31-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-16-29/h3-14,18H,15H2,1-2H3,(H,30,32).
What are the key properties of 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 455.49 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)ethyl N-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 75182769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).