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

C22H22F6N2O3S — CID 157457567

About 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

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 (PubChem CID 157457567) has the molecular formula C22H22F6N2O3S and a molecular weight of 508.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157457567
• Molecular Formula: C22H22F6N2O3S
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.13
• IUPAC Name: 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
• SMILES: C=S(=O)(CC1CC1)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C)c2)nc1
• InChI: InChI=1S/C22H22F6N2O3S/c1-13-9-16(6-8-18(13)20(32,21(23,24)25)22(26,27)28)30-19(31)10-15-5-7-17(11-29-15)34(2,33)12-14-3-4-14/h5-9,11,14,32H,2-4,10,12H2,1H3,(H,30,31)
• InChIKey: XZWBHIYHJYNFMA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=S(=O)(CC1CC1)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(C)c2)nc1.

What is the InChIKey of 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?

The InChIKey is XZWBHIYHJYNFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O3S/c1-13-9-16(6-8-18(13)20(32,21(23,24)25)22(26,27)28)30-19(31)10-15-5-7-17(11-29-15)34(2,33)12-14-3-4-14/h5-9,11,14,32H,2-4,10,12H2,1H3,(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 508.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157457567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).