2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide

C42H41F12N5O6S2 — CID 159440274

About 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide

2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (PubChem CID 159440274) has the molecular formula C42H41F12N5O6S2 and a molecular weight of 1003.93 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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
• PubChem CID: 159440274
• Molecular Formula: C42H41F12N5O6S2
• Molecular Weight: 1003.93 g/mol
• Exact Mass: 1003.23
• IUPAC Name: 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
• SMILES: C=S(=O)(CC1CC1)c1ccc(CC(=O)Nc2ccc(C(OC)(C(F)(F)F)C(F)(F)F)cc2)nc1.C=S(=O)(CC1CC1)c1cnc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C22H22F6N2O3S.C20H19F6N3O3S/c1-33-20(21(23,24)25,22(26,27)28)15-5-7-16(8-6-15)30-19(31)11-17-9-10-18(12-29-17)34(2,32)13-14-3-4-14;1-33(32,11-12-2-3-12)15-9-27-16(28-10-15)8-17(30)29-14-6-4-13(5-7-14)18(31,19(21,22)23)20(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31);4-7,9-10,12,31H,1-3,8,11H2,(H,29,30)
• InChIKey: LSBUHOOCFCNGKN-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 160.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.93
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide (CID 159440274) is 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is C=S(=O)(CC1CC1)c1ccc(CC(=O)Nc2ccc(C(OC)(C(F)(F)F)C(F)(F)F)cc2)nc1.C=S(=O)(CC1CC1)c1cnc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?

The InChIKey is LSBUHOOCFCNGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O3S.C20H19F6N3O3S/c1-33-20(21(23,24)25,22(26,27)28)15-5-7-16(8-6-15)30-19(31)11-17-9-10-18(12-29-17)34(2,32)13-14-3-4-14;1-33(32,11-12-2-3-12)15-9-27-16(28-10-15)8-17(30)29-14-6-4-13(5-7-14)18(31,19(21,22)23)20(24,25)26/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31);4-7,9-10,12,31H,1-3,8,11H2,(H,29,30).

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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide?

2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide has a molecular weight of 1003.93 g/mol, XLogP of 8.17, 15 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxypropan-2-yl)phenyl]acetamide;2-[5-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)pyrimidin-2-yl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide is sourced from PubChem (CID 159440274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).