N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide

C26H21F5N2O5S3 — CID 59726622

IUPACN-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H21F5N2O5S3/c1-40(35,36)18-7-4-15(5-8-18)23-9-10-24(39-23)22-12-20(26(29,30)31)19(13-32-41(2,37)38)25(34)33(22)14-16-3-6-17(27)11-21(16)28/h3-12,32H,13-14H2,1-2H3
InChIKeyYEGHETGJUPHJTK-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.04
Rot. Bonds8

About N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide

N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide (PubChem CID 59726622) has the molecular formula C26H21F5N2O5S3 and a molecular weight of 632.65 g/mol. Its IUPAC name is N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide
PubChem CID59726622
Molecular FormulaC26H21F5N2O5S3
Molecular Weight632.65 g/mol
Exact Mass632.05
IUPAC NameN-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C26H21F5N2O5S3/c1-40(35,36)18-7-4-15(5-8-18)23-9-10-24(39-23)22-12-20(26(29,30)31)19(13-32-41(2,37)38)25(34)33(22)14-16-3-6-17(27)11-21(16)28/h3-12,32H,13-14H2,1-2H3
InChIKeyYEGHETGJUPHJTK-UHFFFAOYSA-N
XLogP5.04
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide (CID 59726622) is N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)s2)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide?
The InChIKey is YEGHETGJUPHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2O5S3/c1-40(35,36)18-7-4-15(5-8-18)23-9-10-24(39-23)22-12-20(26(29,30)31)19(13-32-41(2,37)38)25(34)33(22)14-16-3-6-17(27)11-21(16)28/h3-12,32H,13-14H2,1-2H3.
What are the key properties of N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide?
N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide has a molecular weight of 632.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-difluorophenyl)methyl]-6-[5-(4-methylsulfonylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)-3-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 59726622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).