[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane

C26H29F3N2O2S — CID 169249974

IUPAC[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1c(OCc2ccccc2)cc(-c2cc(C(F)(F)F)c(C(C)(C)C)cc2C)nc1C
InChIInChI=1S/C26H29F3N2O2S/c1-16-12-20(25(3,4)5)21(26(27,28)29)13-19(16)22-14-23(24(17(2)31-22)34(6,30)32)33-15-18-10-8-7-9-11-18/h7-14,30H,15H2,1-6H3
InChIKeyQHGNGPUKMUKTBZ-UHFFFAOYSA-N
MW490.59 g/mol
LogP7.30
Rot. Bonds5

About [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane

[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 169249974) has the molecular formula C26H29F3N2O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID169249974
Molecular FormulaC26H29F3N2O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC Name[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1c(OCc2ccccc2)cc(-c2cc(C(F)(F)F)c(C(C)(C)C)cc2C)nc1C
InChIInChI=1S/C26H29F3N2O2S/c1-16-12-20(25(3,4)5)21(26(27,28)29)13-19(16)22-14-23(24(17(2)31-22)34(6,30)32)33-15-18-10-8-7-9-11-18/h7-14,30H,15H2,1-6H3
InChIKeyQHGNGPUKMUKTBZ-UHFFFAOYSA-N
XLogP7.30
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-6-(4-tert-butyl-2-methylphenyl)-2-methyl-4-phenylmethoxypyridine
CID 169250298
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
2-(4-tert-butyl-2-methylphenyl)-4-phenylmethoxyquinoline-5-carboxamide
CID 170409345
4-(3-tert-butyl-4-phenylmethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3700203
6-[2-[3,4-bis(trifluoromethyl)phenyl]ethenyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123573112
tert-butyl-[2-[5-tert-butyl-2-(5,6-dimethyl-4-phenylmethoxy-2-pyridinyl)phenoxy]ethoxy]-dimethylsilane
CID 169250219
2-[2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]-5-methylsulfanyl-4-phenylmethoxyquinoline
CID 178079349
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
2-[5-(5-bromo-2-phenylmethoxyphenyl)pyrazol-1-yl]-3-(trifluoromethyl)pyridine
CID 15956895

Frequently Asked Questions

What is the IUPAC name of [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane (CID 169249974) is [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1c(OCc2ccccc2)cc(-c2cc(C(F)(F)F)c(C(C)(C)C)cc2C)nc1C.
What is the InChIKey of [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is QHGNGPUKMUKTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2S/c1-16-12-20(25(3,4)5)21(26(27,28)29)13-19(16)22-14-23(24(17(2)31-22)34(6,30)32)33-15-18-10-8-7-9-11-18/h7-14,30H,15H2,1-6H3.
What are the key properties of [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane?
[6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 490.59 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-tert-butyl-2-methyl-5-(trifluoromethyl)phenyl]-2-methyl-4-phenylmethoxy-3-pyridinyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 169249974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).