N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide

C23H17F6N3O2S — CID 166427289

About N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide

N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166427289) has the molecular formula C23H17F6N3O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide
• PubChem CID: 166427289
• Molecular Formula: C23H17F6N3O2S
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide
• SMILES: C=CC(=O)NCc1ccccc1C(=O)Nc1ncc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H17F6N3O2S/c1-2-19(33)30-11-14-5-3-4-6-18(14)20(34)32-21-31-12-17(35-21)9-13-7-15(22(24,25)26)10-16(8-13)23(27,28)29/h2-8,10,12H,1,9,11H2,(H,30,33)(H,31,32,34)
• InChIKey: UBCKGLVJXNWZEZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide?

The IUPAC name of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide (CID 166427289) is N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide.

What is the SMILES notation for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide?

The canonical SMILES for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccccc1C(=O)Nc1ncc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.

What is the InChIKey of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide?

The InChIKey is UBCKGLVJXNWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O2S/c1-2-19(33)30-11-14-5-3-4-6-18(14)20(34)32-21-31-12-17(35-21)9-13-7-15(22(24,25)26)10-16(8-13)23(27,28)29/h2-8,10,12H,1,9,11H2,(H,30,33)(H,31,32,34).

What are the key properties of N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide?

N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 513.46 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166427289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).