3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol

C19H18F3N3O4S — CID 163235013

IUPAC3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(O)cc(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C19H18F3N3O4S/c1-30(27,28)25-6-4-24(5-7-25)14-2-3-17-16(11-14)23-18(29-17)12-8-13(19(20,21)22)10-15(26)9-12/h2-3,8-11,26H,4-7H2,1H3
InChIKeyCAKVRFYQTGDUJH-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.30
Rot. Bonds3

About 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol

3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol (PubChem CID 163235013) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol
PubChem CID163235013
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(O)cc(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C19H18F3N3O4S/c1-30(27,28)25-6-4-24(5-7-25)14-2-3-17-16(11-14)23-18(29-17)12-8-13(19(20,21)22)10-15(26)9-12/h2-3,8-11,26H,4-7H2,1H3
InChIKeyCAKVRFYQTGDUJH-UHFFFAOYSA-N
XLogP3.30
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol (CID 163235013) is 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(O)cc(C(F)(F)F)c4)nc3c2)CC1.
What is the InChIKey of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CAKVRFYQTGDUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-30(27,28)25-6-4-24(5-7-25)14-2-3-17-16(11-14)23-18(29-17)12-8-13(19(20,21)22)10-15(26)9-12/h2-3,8-11,26H,4-7H2,1H3.
What are the key properties of 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol?
3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol has a molecular weight of 441.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163235013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).