5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole

C19H16ClF3N2O3S — CID 60540189

IUPAC5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H16ClF3N2O3S/c20-13-5-6-16-15(11-13)24-18(28-16)12-7-9-25(10-8-12)29(26,27)17-4-2-1-3-14(17)19(21,22)23/h1-6,11-12H,7-10H2
InChIKeyNTTQUWXMAWNICX-UHFFFAOYSA-N
MW444.86 g/mol
LogP5.07
Rot. Bonds3

About 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole

5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole (PubChem CID 60540189) has the molecular formula C19H16ClF3N2O3S and a molecular weight of 444.86 g/mol. Its IUPAC name is 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole
PubChem CID60540189
Molecular FormulaC19H16ClF3N2O3S
Molecular Weight444.86 g/mol
Exact Mass444.05
IUPAC Name5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C19H16ClF3N2O3S/c20-13-5-6-16-15(11-13)24-18(28-16)12-7-9-25(10-8-12)29(26,27)17-4-2-1-3-14(17)19(21,22)23/h1-6,11-12H,7-10H2
InChIKeyNTTQUWXMAWNICX-UHFFFAOYSA-N
XLogP5.07
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.86
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole (CID 60540189) is 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole is O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole?
The InChIKey is NTTQUWXMAWNICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O3S/c20-13-5-6-16-15(11-13)24-18(28-16)12-7-9-25(10-8-12)29(26,27)17-4-2-1-3-14(17)19(21,22)23/h1-6,11-12H,7-10H2.
What are the key properties of 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole?
5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole has a molecular weight of 444.86 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 60540189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).