[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine

C23H16F4N2O3S — CID 70166557

IUPAC[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)cc1)c1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H16F4N2O3S/c24-15-12-10-14(11-13-15)19(28)20-22(33(30,31)16-6-2-1-3-7-16)29-21(32-20)17-8-4-5-9-18(17)23(25,26)27/h1-13,19H,28H2
InChIKeyICKOMTNGGYIIKY-UHFFFAOYSA-N
MW476.45 g/mol
LogP5.38
Rot. Bonds5

About [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine

[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine (PubChem CID 70166557) has the molecular formula C23H16F4N2O3S and a molecular weight of 476.45 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine
PubChem CID70166557
Molecular FormulaC23H16F4N2O3S
Molecular Weight476.45 g/mol
Exact Mass476.08
IUPAC Name[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine
SMILESNC(c1ccc(F)cc1)c1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H16F4N2O3S/c24-15-12-10-14(11-13-15)19(28)20-22(33(30,31)16-6-2-1-3-7-16)29-21(32-20)17-8-4-5-9-18(17)23(25,26)27/h1-13,19H,28H2
InChIKeyICKOMTNGGYIIKY-UHFFFAOYSA-N
XLogP5.38
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine?
The IUPAC name of [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine (CID 70166557) is [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine.
What is the SMILES notation for [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine?
The canonical SMILES for [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine is NC(c1ccc(F)cc1)c1oc(-c2ccccc2C(F)(F)F)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine?
The InChIKey is ICKOMTNGGYIIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3S/c24-15-12-10-14(11-13-15)19(28)20-22(33(30,31)16-6-2-1-3-7-16)29-21(32-20)17-8-4-5-9-18(17)23(25,26)27/h1-13,19H,28H2.
What are the key properties of [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine?
[4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine has a molecular weight of 476.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]-(4-fluorophenyl)methanamine is sourced from PubChem (CID 70166557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).