N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide

C25H25F3N2O4S — CID 56969066

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C25H25F3N2O4S/c1-16-8-9-17(2)19(12-16)15-34-23-14-21(10-11-22(23)30(3)35(4,32)33)29-24(31)18-6-5-7-20(13-18)25(26,27)28/h5-14H,15H2,1-4H3,(H,29,31)
InChIKeyUQIBOIOVZVKHLB-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.55
Rot. Bonds7

About N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 56969066) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID56969066
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C25H25F3N2O4S/c1-16-8-9-17(2)19(12-16)15-34-23-14-21(10-11-22(23)30(3)35(4,32)33)29-24(31)18-6-5-7-20(13-18)25(26,27)28/h5-14H,15H2,1-4H3,(H,29,31)
InChIKeyUQIBOIOVZVKHLB-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 56969066) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UQIBOIOVZVKHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-16-8-9-17(2)19(12-16)15-34-23-14-21(10-11-22(23)30(3)35(4,32)33)29-24(31)18-6-5-7-20(13-18)25(26,27)28/h5-14H,15H2,1-4H3,(H,29,31).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 56969066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).