N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

C22H19F4N3O4S — CID 3442518

IUPACN-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C22H19F4N3O4S/c1-33-18-10-5-2-7-14(18)17-13-19(22(24,25)26)29-21(28-17)34(31,32)12-6-11-20(30)27-16-9-4-3-8-15(16)23/h2-5,7-10,13H,6,11-12H2,1H3,(H,27,30)
InChIKeySZSGWASTQMDYQG-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.50
Rot. Bonds8

About N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide

N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3442518) has the molecular formula C22H19F4N3O4S and a molecular weight of 497.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3442518
Molecular FormulaC22H19F4N3O4S
Molecular Weight497.47 g/mol
Exact Mass497.10
IUPAC NameN-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1
InChIInChI=1S/C22H19F4N3O4S/c1-33-18-10-5-2-7-14(18)17-13-19(22(24,25)26)29-21(28-17)34(31,32)12-6-11-20(30)27-16-9-4-3-8-15(16)23/h2-5,7-10,13H,6,11-12H2,1H3,(H,27,30)
InChIKeySZSGWASTQMDYQG-UHFFFAOYSA-N
XLogP4.50
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3442518) is N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1.
What is the InChIKey of N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is SZSGWASTQMDYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4S/c1-33-18-10-5-2-7-14(18)17-13-19(22(24,25)26)29-21(28-17)34(31,32)12-6-11-20(30)27-16-9-4-3-8-15(16)23/h2-5,7-10,13H,6,11-12H2,1H3,(H,27,30).
What are the key properties of N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 497.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).