N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide

C21H21ClF3NO4S — CID 122627317

IUPACN-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
SMILESCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO4S/c1-20(28,21(23,24)25)17-9-6-15(11-18(17)22)26-19(27)10-13-4-7-16(8-5-13)31(29,30)12-14-2-3-14/h4-9,11,14,28H,2-3,10,12H2,1H3,(H,26,27)
InChIKeyOYZXOMWTYIQGHU-UHFFFAOYSA-N
MW475.92 g/mol
LogP4.47
Rot. Bonds7

About N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide

N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide (PubChem CID 122627317) has the molecular formula C21H21ClF3NO4S and a molecular weight of 475.92 g/mol. Its IUPAC name is N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
PubChem CID122627317
Molecular FormulaC21H21ClF3NO4S
Molecular Weight475.92 g/mol
Exact Mass475.08
IUPAC NameN-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
SMILESCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO4S/c1-20(28,21(23,24)25)17-9-6-15(11-18(17)22)26-19(27)10-13-4-7-16(8-5-13)31(29,30)12-14-2-3-14/h4-9,11,14,28H,2-3,10,12H2,1H3,(H,26,27)
InChIKeyOYZXOMWTYIQGHU-UHFFFAOYSA-N
XLogP4.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]acetamide
CID 122622762
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71286169
2-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 122622704
2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide;2-[6-(cyclopropylmethylsulfonyl)-3-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 162136993
N-[4-[2-(2-chloro-4-fluorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456138
2-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
CID 137473807
2-[6-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 160584888
2-(4-ethylsulfonylphenyl)-N-[5-fluoro-2-methoxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 122627283

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide (CID 122627317) is N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide is CC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide?
The InChIKey is OYZXOMWTYIQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4S/c1-20(28,21(23,24)25)17-9-6-15(11-18(17)22)26-19(27)10-13-4-7-16(8-5-13)31(29,30)12-14-2-3-14/h4-9,11,14,28H,2-3,10,12H2,1H3,(H,26,27).
What are the key properties of N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide?
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide has a molecular weight of 475.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 122627317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).