N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide

C28H19F5N2O4S — CID 177245093

IUPACN-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide
SMILESCOc1cc(F)c(-c2ccc(NS(C)(=O)=O)cc2)cc1-c1cc(F)cc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C28H19F5N2O4S/c1-38-26-14-23(30)21(15-3-6-20(7-4-15)35-40(2,36)37)13-22(26)16-9-17(11-19(29)10-16)27-34-24-12-18(28(31,32)33)5-8-25(24)39-27/h3-14,35H,1-2H3
InChIKeyMWMIMCGHVSEVAH-UHFFFAOYSA-N
MW574.53 g/mol
LogP7.51
Rot. Bonds6

About N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide

N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide (PubChem CID 177245093) has the molecular formula C28H19F5N2O4S and a molecular weight of 574.53 g/mol. Its IUPAC name is N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide
PubChem CID177245093
Molecular FormulaC28H19F5N2O4S
Molecular Weight574.53 g/mol
Exact Mass574.10
IUPAC NameN-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide
SMILESCOc1cc(F)c(-c2ccc(NS(C)(=O)=O)cc2)cc1-c1cc(F)cc(-c2nc3cc(C(F)(F)F)ccc3o2)c1
InChIInChI=1S/C28H19F5N2O4S/c1-38-26-14-23(30)21(15-3-6-20(7-4-15)35-40(2,36)37)13-22(26)16-9-17(11-19(29)10-16)27-34-24-12-18(28(31,32)33)5-8-25(24)39-27/h3-14,35H,1-2H3
InChIKeyMWMIMCGHVSEVAH-UHFFFAOYSA-N
XLogP7.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-4-[2-fluoro-4-methoxy-5-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]aniline
CID 177245037
4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline
CID 142897919
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
2-(3-methoxy-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 52919792
N-(2-phenyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 155526717
5-fluoro-2-methoxy-N-[4-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 164615909
2-methylidenebutanoic acid;(E)-N-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]but-2-ene-2-sulfonamide
CID 143112577
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134133803
2-(3-fluoro-1-oxidopyridin-1-ium-4-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 66879738
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
CID 46089030

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide (CID 177245093) is N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide is COc1cc(F)c(-c2ccc(NS(C)(=O)=O)cc2)cc1-c1cc(F)cc(-c2nc3cc(C(F)(F)F)ccc3o2)c1.
What is the InChIKey of N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide?
The InChIKey is MWMIMCGHVSEVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N2O4S/c1-38-26-14-23(30)21(15-3-6-20(7-4-15)35-40(2,36)37)13-22(26)16-9-17(11-19(29)10-16)27-34-24-12-18(28(31,32)33)5-8-25(24)39-27/h3-14,35H,1-2H3.
What are the key properties of N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide?
N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide has a molecular weight of 574.53 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-5-[3-fluoro-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]-4-methoxyphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 177245093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).