(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane

C16H12F4N4O2S — CID 153332501

IUPAC(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane
SMILESCS(=O)(Cc1ccc(F)cc1)=Nc1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIInChI=1S/C16H12F4N4O2S/c1-27(25,9-10-2-4-11(17)5-3-10)24-12-6-7-13(21-8-12)14-22-15(26-23-14)16(18,19)20/h2-8H,9H2,1H3
InChIKeyILIUYRLLAUIQSL-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.22
Rot. Bonds4

About (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane

(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane (PubChem CID 153332501) has the molecular formula C16H12F4N4O2S and a molecular weight of 400.36 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane
PubChem CID153332501
Molecular FormulaC16H12F4N4O2S
Molecular Weight400.36 g/mol
Exact Mass400.06
IUPAC Name(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane
SMILESCS(=O)(Cc1ccc(F)cc1)=Nc1ccc(-c2noc(C(F)(F)F)n2)nc1
InChIInChI=1S/C16H12F4N4O2S/c1-27(25,9-10-2-4-11(17)5-3-10)24-12-6-7-13(21-8-12)14-22-15(26-23-14)16(18,19)20/h2-8H,9H2,1H3
InChIKeyILIUYRLLAUIQSL-UHFFFAOYSA-N
XLogP4.22
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl-(2-methylpropyl)-oxo-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332602
3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79804546
N-[(4-bromophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370000
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
2-ethyl-2-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430636
methyl-oxo-prop-2-ynyl-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]imino-λ6-sulfane
CID 153332470
N-[(4-cyanophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139369791
N,N-dimethyl-2-[S-methyl-N-[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]phenyl]sulfonimidoyl]ethanamine
CID 153332599
(4-methoxyphenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyridin-2-yl]methylimino]-λ6-sulfane
CID 164518409
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
oxo-propan-2-yl-pyridin-2-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332529
methyl-oxo-prop-2-enyl-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino]-λ6-sulfane
CID 153332475

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane?
The IUPAC name of (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane (CID 153332501) is (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane.
What is the SMILES notation for (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane?
The canonical SMILES for (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane is CS(=O)(Cc1ccc(F)cc1)=Nc1ccc(-c2noc(C(F)(F)F)n2)nc1.
What is the InChIKey of (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane?
The InChIKey is ILIUYRLLAUIQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O2S/c1-27(25,9-10-2-4-11(17)5-3-10)24-12-6-7-13(21-8-12)14-22-15(26-23-14)16(18,19)20/h2-8H,9H2,1H3.
What are the key properties of (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane?
(4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane has a molecular weight of 400.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-methyl-oxo-[[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3-pyridinyl]imino]-λ6-sulfane is sourced from PubChem (CID 153332501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).