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

C27H22FN3O3 — CID 173107891

IUPAC[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1C(C)(NC(=O)O)c1ccccc1F
InChIInChI=1S/C27H22FN3O3/c1-17-24(27(2,30-26(32)33)22-5-3-4-6-23(22)28)25(34-31-17)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-29/h3-14,30H,15H2,1-2H3,(H,32,33)
InChIKeyAYAJEMJTJKBBSB-UHFFFAOYSA-N
MW455.49 g/mol
LogP6.05
Rot. Bonds6

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

[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid (PubChem CID 173107891) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
PubChem CID173107891
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1C(C)(NC(=O)O)c1ccccc1F
InChIInChI=1S/C27H22FN3O3/c1-17-24(27(2,30-26(32)33)22-5-3-4-6-23(22)28)25(34-31-17)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-29/h3-14,30H,15H2,1-2H3,(H,32,33)
InChIKeyAYAJEMJTJKBBSB-UHFFFAOYSA-N
XLogP6.05
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid (CID 173107891) is [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid is Cc1noc(-c2ccc(-c3ccc(CC#N)cc3)cc2)c1C(C)(NC(=O)O)c1ccccc1F.
What is the InChIKey of [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
The InChIKey is AYAJEMJTJKBBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-17-24(27(2,30-26(32)33)22-5-3-4-6-23(22)28)25(34-31-17)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-16-29/h3-14,30H,15H2,1-2H3,(H,32,33).
What are the key properties of [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid?
[1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid has a molecular weight of 455.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[4-[4-(cyanomethyl)phenyl]phenyl]-3-methyl-1,2-oxazol-4-yl]-1-(2-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 173107891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).