2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide

C29H21F4N3O2S — CID 5001763

About 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 5001763) has the molecular formula C29H21F4N3O2S and a molecular weight of 551.57 g/mol. Its IUPAC name is 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 5001763
• Molecular Formula: C29H21F4N3O2S
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2nc(-c3ccc(OCc4ccc(F)cc4)cc3)cc(C(F)(F)F)c2C#N)c1
• InChI: InChI=1S/C29H21F4N3O2S/c1-18-3-2-4-22(13-18)35-27(37)17-39-28-24(15-34)25(29(31,32)33)14-26(36-28)20-7-11-23(12-8-20)38-16-19-5-9-21(30)10-6-19/h2-14H,16-17H2,1H3,(H,35,37)
• InChIKey: MNPXORNMQUCMQD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 5001763) is 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(-c3ccc(OCc4ccc(F)cc4)cc3)cc(C(F)(F)F)c2C#N)c1.

What is the InChIKey of 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?

The InChIKey is MNPXORNMQUCMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N3O2S/c1-18-3-2-4-22(13-18)35-27(37)17-39-28-24(15-34)25(29(31,32)33)14-26(36-28)20-7-11-23(12-8-20)38-16-19-5-9-21(30)10-6-19/h2-14H,16-17H2,1H3,(H,35,37).

What are the key properties of 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide?

2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 551.57 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 5001763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).