2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide

C20H18F6N2O4S — CID 122622173

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)18(30,20(24,25)26)14-5-8-16(27-10-14)28-17(29)9-12-3-6-15(7-4-12)33(31,32)11-13-1-2-13/h3-8,10,13,30H,1-2,9,11H2,(H,27,28,29)
InChIKeyPXCJUROWBIGSTQ-UHFFFAOYSA-N
MW496.43 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide

2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide (PubChem CID 122622173) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
PubChem CID122622173
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C20H18F6N2O4S/c21-19(22,23)18(30,20(24,25)26)14-5-8-16(27-10-14)28-17(29)9-12-3-6-15(7-4-12)33(31,32)11-13-1-2-13/h3-8,10,13,30H,1-2,9,11H2,(H,27,28,29)
InChIKeyPXCJUROWBIGSTQ-UHFFFAOYSA-N
XLogP3.76
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide (CID 122622173) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide is O=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide?
The InChIKey is PXCJUROWBIGSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c21-19(22,23)18(30,20(24,25)26)14-5-8-16(27-10-14)28-17(29)9-12-3-6-15(7-4-12)33(31,32)11-13-1-2-13/h3-8,10,13,30H,1-2,9,11H2,(H,27,28,29).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide?
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 496.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 122622173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).