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

C46H46F6N4O8S2 — CID 159911965

IUPAC2-[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
SMILESCCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)nc2)cc1)C(F)(F)F.O=C(Cc1ccc(S(=O)(=O)CC2CC2)nc1)Nc1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4S.C21H23F3N2O4S/c26-25(27,28)24(32,19-4-2-1-3-5-19)20-9-11-21(12-10-20)30-22(31)14-18-8-13-23(29-15-18)35(33,34)16-17-6-7-17;1-2-20(28,21(22,23)24)16-6-8-17(9-7-16)26-18(27)11-15-5-10-19(25-12-15)31(29,30)13-14-3-4-14/h1-5,8-13,15,17,32H,6-7,14,16H2,(H,30,31);5-10,12,14,28H,2-4,11,13H2,1H3,(H,26,27)
InChIKeyNXHBXTNEKZCVCL-UHFFFAOYSA-N
MW961.02 g/mol
LogP7.85
Rot. Bonds16

About 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

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 (PubChem CID 159911965) has the molecular formula C46H46F6N4O8S2 and a molecular weight of 961.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159911965
Molecular FormulaC46H46F6N4O8S2
Molecular Weight961.02 g/mol
Exact Mass960.27
IUPAC Name2-[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
SMILESCCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)nc2)cc1)C(F)(F)F.O=C(Cc1ccc(S(=O)(=O)CC2CC2)nc1)Nc1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O4S.C21H23F3N2O4S/c26-25(27,28)24(32,19-4-2-1-3-5-19)20-9-11-21(12-10-20)30-22(31)14-18-8-13-23(29-15-18)35(33,34)16-17-6-7-17;1-2-20(28,21(22,23)24)16-6-8-17(9-7-16)26-18(27)11-15-5-10-19(25-12-15)31(29,30)13-14-3-4-14/h1-5,8-13,15,17,32H,6-7,14,16H2,(H,30,31);5-10,12,14,28H,2-4,11,13H2,1H3,(H,26,27)
InChIKeyNXHBXTNEKZCVCL-UHFFFAOYSA-N
XLogP7.85
TPSA192.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.02
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
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
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-[5-(cyclopropylmethylsulfonyl)pyrimidin-2-yl]-N-[4-(1,2,2,2-tetrafluoro-1-hydroxyethyl)phenyl]acetamide
CID 137473807
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
N-[4-[2-(cyclobutylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395824
2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 157457567
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-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
N-phenyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]furan-2-carboxamide
CID 5048718

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)(c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC3CC3)nc2)cc1)C(F)(F)F.O=C(Cc1ccc(S(=O)(=O)CC2CC2)nc1)Nc1ccc(C(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is NXHBXTNEKZCVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S.C21H23F3N2O4S/c26-25(27,28)24(32,19-4-2-1-3-5-19)20-9-11-21(12-10-20)30-22(31)14-18-8-13-23(29-15-18)35(33,34)16-17-6-7-17;1-2-20(28,21(22,23)24)16-6-8-17(9-7-16)26-18(27)11-15-5-10-19(25-12-15)31(29,30)13-14-3-4-14/h1-5,8-13,15,17,32H,6-7,14,16H2,(H,30,31);5-10,12,14,28H,2-4,11,13H2,1H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 961.02 g/mol, XLogP of 7.85, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159911965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).