N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

C17H17ClF3N3O2S — CID 26373754

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (PubChem CID 26373754) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
• PubChem CID: 26373754
• Molecular Formula: C17H17ClF3N3O2S
• Molecular Weight: 419.86 g/mol
• Exact Mass: 419.07
• IUPAC Name: N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
• SMILES: Cc1ccc(C(=O)CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)s1
• InChI: InChI=1S/C17H17ClF3N3O2S/c1-10-2-4-14(27-10)13(25)3-5-15(26)22-6-7-23-16-12(18)8-11(9-24-16)17(19,20)21/h2,4,8-9H,3,5-7H2,1H3,(H,22,26)(H,23,24)
• InChIKey: BACGHEQPHDOMDJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.86
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?

The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide (CID 26373754) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide.

What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?

The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)s1.

What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?

The InChIKey is BACGHEQPHDOMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-10-2-4-14(27-10)13(25)3-5-15(26)22-6-7-23-16-12(18)8-11(9-24-16)17(19,20)21/h2,4,8-9H,3,5-7H2,1H3,(H,22,26)(H,23,24).

What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide?

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide has a molecular weight of 419.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide is sourced from PubChem (CID 26373754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).