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

C23H21F4N3O4S — CID 3294297

IUPACN-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H21F4N3O4S/c1-34-19-6-3-2-5-17(19)18-13-20(23(25,26)27)30-22(29-18)35(32,33)12-4-7-21(31)28-14-15-8-10-16(24)11-9-15/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,28,31)
InChIKeyKGOXTNWYFSRSPQ-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.18
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (PubChem CID 3294297) has the molecular formula C23H21F4N3O4S and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
PubChem CID3294297
Molecular FormulaC23H21F4N3O4S
Molecular Weight511.50 g/mol
Exact Mass511.12
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C23H21F4N3O4S/c1-34-19-6-3-2-5-17(19)18-13-20(23(25,26)27)30-22(29-18)35(32,33)12-4-7-21(31)28-14-15-8-10-16(24)11-9-15/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,28,31)
InChIKeyKGOXTNWYFSRSPQ-UHFFFAOYSA-N
XLogP4.18
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide (CID 3294297) is N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
The InChIKey is KGOXTNWYFSRSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O4S/c1-34-19-6-3-2-5-17(19)18-13-20(23(25,26)27)30-22(29-18)35(32,33)12-4-7-21(31)28-14-15-8-10-16(24)11-9-15/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,28,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide?
N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide has a molecular weight of 511.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanamide is sourced from PubChem (CID 3294297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).