1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide

C21H17F5N2O4S — CID 177245585

IUPAC1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(OCc3cccc(C(F)(F)F)c3)ccc2F)cc1NS(=O)(=O)CF
InChIInChI=1S/C21H17F5N2O4S/c1-31-20-19(28-33(29,30)12-22)8-14(10-27-20)17-9-16(5-6-18(17)23)32-11-13-3-2-4-15(7-13)21(24,25)26/h2-10,28H,11-12H2,1H3
InChIKeyKIHAYRPKVNHUHF-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.16
Rot. Bonds8

About 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide

1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 177245585) has the molecular formula C21H17F5N2O4S and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID177245585
Molecular FormulaC21H17F5N2O4S
Molecular Weight488.43 g/mol
Exact Mass488.08
IUPAC Name1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc(OCc3cccc(C(F)(F)F)c3)ccc2F)cc1NS(=O)(=O)CF
InChIInChI=1S/C21H17F5N2O4S/c1-31-20-19(28-33(29,30)12-22)8-14(10-27-20)17-9-16(5-6-18(17)23)32-11-13-3-2-4-15(7-13)21(24,25)26/h2-10,28H,11-12H2,1H3
InChIKeyKIHAYRPKVNHUHF-UHFFFAOYSA-N
XLogP5.16
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-methoxy-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-pyridinyl]propane-2-sulfonamide
CID 177245705
N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide
CID 177245423
CID 177245652
CID 177245652
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 46873110
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methanamine
CID 79782023
(2S)-N-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3-methylbutan-2-amine
CID 68760009
2-chloro-3-nitro-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine
CID 177245623
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
ethane;3-methoxy-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]pyridazin-4-amine
CID 177245369

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 177245585) is 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc(OCc3cccc(C(F)(F)F)c3)ccc2F)cc1NS(=O)(=O)CF.
What is the InChIKey of 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is KIHAYRPKVNHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O4S/c1-31-20-19(28-33(29,30)12-22)8-14(10-27-20)17-9-16(5-6-18(17)23)32-11-13-3-2-4-15(7-13)21(24,25)26/h2-10,28H,11-12H2,1H3.
What are the key properties of 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide?
1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 488.43 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 177245585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).