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

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Related Compounds

[(1R)-1-(2-fluorophenyl)ethyl] N-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 46239204
2-[3-[2-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]acetic acid
CID 46239991
[(1R)-1-(2-cyanophenyl)ethyl] N-[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]carbamate
CID 141284386
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 68755034
2-[4-[4-[3-methyl-4-[[(1R)-1-(2-methylphenyl)ethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46239000
2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetic acid
CID 70875830
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
ethyl 2-[4-[5-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
CID 68751433
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[2-[4-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 163653652
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029

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).