3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C19H19F3N4O4S — CID 70112012

IUPAC3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)oc(=O)n2C
InChIInChI=1S/C19H19F3N4O4S/c1-12-9-14-15(30-18(27)24(14)2)10-16(12)31(28,29)26-7-5-25(6-8-26)17-4-3-13(11-23-17)19(20,21)22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyPPHZKOXDNRDLFG-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.36
Rot. Bonds3

About 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 70112012) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID70112012
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC Name3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)oc(=O)n2C
InChIInChI=1S/C19H19F3N4O4S/c1-12-9-14-15(30-18(27)24(14)2)10-16(12)31(28,29)26-7-5-25(6-8-26)17-4-3-13(11-23-17)19(20,21)22/h3-4,9-11H,5-8H2,1-2H3
InChIKeyPPHZKOXDNRDLFG-UHFFFAOYSA-N
XLogP2.36
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 70112012) is 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)oc(=O)n2C.
What is the InChIKey of 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is PPHZKOXDNRDLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c1-12-9-14-15(30-18(27)24(14)2)10-16(12)31(28,29)26-7-5-25(6-8-26)17-4-3-13(11-23-17)19(20,21)22/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 456.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 70112012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).