ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C26H37F3N2O3S — CID 142998133

IUPACethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESC#CC.C/C(=C(\C)C(F)(F)F)S(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=CC.CC
InChIInChI=1S/C18H21F3N2O3S.C3H6.C3H4.C2H6/c1-12(18(19,20)21)13(2)27(25)22-9-7-15(8-10-22)23-16-6-4-3-5-14(16)11-26-17(23)24;2*1-3-2;1-2/h3-6,15H,7-11H2,1-2H3;3H,1H2,2H3;1H,2H3;1-2H3/b13-12-;;;
InChIKeySAOWSMJTUHJFFW-XJYPRCJUSA-N
MW514.65 g/mol
LogP6.99
Rot. Bonds3

About ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 142998133) has the molecular formula C26H37F3N2O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Nameethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID142998133
Molecular FormulaC26H37F3N2O3S
Molecular Weight514.65 g/mol
Exact Mass514.25
IUPAC Nameethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESC#CC.C/C(=C(\C)C(F)(F)F)S(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=CC.CC
InChIInChI=1S/C18H21F3N2O3S.C3H6.C3H4.C2H6/c1-12(18(19,20)21)13(2)27(25)22-9-7-15(8-10-22)23-16-6-4-3-5-14(16)11-26-17(23)24;2*1-3-2;1-2/h3-6,15H,7-11H2,1-2H3;3H,1H2,2H3;1H,2H3;1-2H3/b13-12-;;;
InChIKeySAOWSMJTUHJFFW-XJYPRCJUSA-N
XLogP6.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

7-fluoro-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 9992284
6,7-difluoro-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 9993154
6-fluoro-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 10243822
8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11282441
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 11452457
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 11774074
5-fluoro-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 22063056
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792667
6-methyl-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792676
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792681
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792686

Frequently Asked Questions

What is the IUPAC name of ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 142998133) is ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is C#CC.C/C(=C(\C)C(F)(F)F)S(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=CC.CC.
What is the InChIKey of ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is SAOWSMJTUHJFFW-XJYPRCJUSA-N. The full InChI is InChI=1S/C18H21F3N2O3S.C3H6.C3H4.C2H6/c1-12(18(19,20)21)13(2)27(25)22-9-7-15(8-10-22)23-16-6-4-3-5-14(16)11-26-17(23)24;2*1-3-2;1-2/h3-6,15H,7-11H2,1-2H3;3H,1H2,2H3;1H,2H3;1-2H3/b13-12-;;;.
What are the key properties of ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 514.65 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-ene;prop-1-yne;1-[1-[(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-yl]sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).