2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide

C22H24F3NO4S — CID 122622440

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
SMILESCCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO4S/c1-2-21(28,22(23,24)25)17-7-9-18(10-8-17)26-20(27)13-15-5-11-19(12-6-15)31(29,30)14-16-3-4-16/h5-12,16,28H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyTXKJLDFGEMFPHZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide (PubChem CID 122622440) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
PubChem CID122622440
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
SMILESCCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO4S/c1-2-21(28,22(23,24)25)17-7-9-18(10-8-17)26-20(27)13-15-5-11-19(12-6-15)31(29,30)14-16-3-4-16/h5-12,16,28H,2-4,13-14H2,1H3,(H,26,27)
InChIKeyTXKJLDFGEMFPHZ-UHFFFAOYSA-N
XLogP4.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide;2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]acetamide
CID 159911965
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
CID 137473807
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
CID 122622762
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
2-(4-ethylsulfonylphenyl)-N-[4-(2-methoxypropan-2-yl)phenyl]acetamide
CID 155529665
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
2-(4-ethylsulfonylphenyl)-N-[4-[1,1,1,3,3,3-hexafluoro-2-(2-piperidin-1-ylethoxy)propan-2-yl]phenyl]acetamide
CID 118395930

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide (CID 122622440) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide is CCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide?
The InChIKey is TXKJLDFGEMFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-2-21(28,22(23,24)25)17-7-9-18(10-8-17)26-20(27)13-15-5-11-19(12-6-15)31(29,30)14-16-3-4-16/h5-12,16,28H,2-4,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide?
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide has a molecular weight of 455.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide is sourced from PubChem (CID 122622440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).