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

C26H24F6N2O4S — CID 56969515

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H24F6N2O4S/c1-15-5-6-16(2)18(9-15)14-38-23-13-21(7-8-22(23)34(3)39(4,36)37)33-24(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-13H,14H2,1-4H3,(H,33,35)
InChIKeyMIGCNQFXWICVQV-UHFFFAOYSA-N
MW574.54 g/mol
LogP6.57
Rot. Bonds7

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

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 56969515) has the molecular formula C26H24F6N2O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID56969515
Molecular FormulaC26H24F6N2O4S
Molecular Weight574.54 g/mol
Exact Mass574.14
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H24F6N2O4S/c1-15-5-6-16(2)18(9-15)14-38-23-13-21(7-8-22(23)34(3)39(4,36)37)33-24(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-13H,14H2,1-4H3,(H,33,35)
InChIKeyMIGCNQFXWICVQV-UHFFFAOYSA-N
XLogP6.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 56.57
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]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 56969515) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3cc(C(F)(F)F)cc(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]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MIGCNQFXWICVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N2O4S/c1-15-5-6-16(2)18(9-15)14-38-23-13-21(7-8-22(23)34(3)39(4,36)37)33-24(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-13H,14H2,1-4H3,(H,33,35).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 574.54 g/mol, XLogP of 6.57, 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 56969515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).