3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C26H22F5N3O4S — CID 167518763

IUPAC3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H22F5N3O4S/c1-39(36,37)34-10-9-33(14-17(34)11-15-5-3-2-4-6-15)16-7-8-21-20(12-16)32-25(38-21)18-13-19(26(29,30)31)23(28)24(35)22(18)27/h2-8,12-13,17,35H,9-11,14H2,1H3/t17-/m0/s1
InChIKeyJINAMUCDHPKUJB-KRWDZBQOSA-N
MW567.54 g/mol
LogP5.19
Rot. Bonds5

About 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518763) has the molecular formula C26H22F5N3O4S and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID167518763
Molecular FormulaC26H22F5N3O4S
Molecular Weight567.54 g/mol
Exact Mass567.13
IUPAC Name3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C26H22F5N3O4S/c1-39(36,37)34-10-9-33(14-17(34)11-15-5-3-2-4-6-15)16-7-8-21-20(12-16)32-25(38-21)18-13-19(26(29,30)31)23(28)24(35)22(18)27/h2-8,12-13,17,35H,9-11,14H2,1H3/t17-/m0/s1
InChIKeyJINAMUCDHPKUJB-KRWDZBQOSA-N
XLogP5.19
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518763) is 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2ccc3oc(-c4cc(C(F)(F)F)c(F)c(O)c4F)nc3c2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is JINAMUCDHPKUJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F5N3O4S/c1-39(36,37)34-10-9-33(14-17(34)11-15-5-3-2-4-6-15)16-7-8-21-20(12-16)32-25(38-21)18-13-19(26(29,30)31)23(28)24(35)22(18)27/h2-8,12-13,17,35H,9-11,14H2,1H3/t17-/m0/s1.
What are the key properties of 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 567.54 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-3-benzyl-4-methylsulfonylpiperazin-1-yl]-1,3-benzoxazol-2-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).