2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide

C29H22F6N6O5S — CID 86275970

IUPAC2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H22F6N6O5S/c1-40-22(12-26(38-40)28(31,32)27(36)43)19-8-5-16(17-9-21(30)20(14-42)25(11-17)47(2,44)45)10-23(19)41-24(13-37-39-41)15-3-6-18(7-4-15)46-29(33,34)35/h3-13,42H,14H2,1-2H3,(H2,36,43)
InChIKeyHOXVSDMOXIERER-UHFFFAOYSA-N
MW680.59 g/mol
LogP4.51
Rot. Bonds9

About 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide

2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide (PubChem CID 86275970) has the molecular formula C29H22F6N6O5S and a molecular weight of 680.59 g/mol. Its IUPAC name is 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide
PubChem CID86275970
Molecular FormulaC29H22F6N6O5S
Molecular Weight680.59 g/mol
Exact Mass680.13
IUPAC Name2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H22F6N6O5S/c1-40-22(12-26(38-40)28(31,32)27(36)43)19-8-5-16(17-9-21(30)20(14-42)25(11-17)47(2,44)45)10-23(19)41-24(13-37-39-41)15-3-6-18(7-4-15)46-29(33,34)35/h3-13,42H,14H2,1-2H3,(H2,36,43)
InChIKeyHOXVSDMOXIERER-UHFFFAOYSA-N
XLogP4.51
TPSA155.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.59
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide (CID 86275970) is 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide is Cn1nc(C(F)(F)C(N)=O)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide?
The InChIKey is HOXVSDMOXIERER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O5S/c1-40-22(12-26(38-40)28(31,32)27(36)43)19-8-5-16(17-9-21(30)20(14-42)25(11-17)47(2,44)45)10-23(19)41-24(13-37-39-41)15-3-6-18(7-4-15)46-29(33,34)35/h3-13,42H,14H2,1-2H3,(H2,36,43).
What are the key properties of 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide?
2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide has a molecular weight of 680.59 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 86275970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).