N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide

C27H26ClF3N4O3S — CID 23108237

About N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide (PubChem CID 23108237) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide
• PubChem CID: 23108237
• Molecular Formula: C27H26ClF3N4O3S
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.14
• IUPAC Name: N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide
• SMILES: Cc1csc(NC(=O)c2cccc(CN3CCC(O)CC3)c2)c1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H26ClF3N4O3S/c1-16-15-39-26(23(16)25(38)34-32-13-17-5-6-22(28)21(12-17)27(29,30)31)33-24(37)19-4-2-3-18(11-19)14-35-9-7-20(36)8-10-35/h2-6,11-13,15,20,36H,7-10,14H2,1H3,(H,33,37)(H,34,38)/b32-13+
• InChIKey: RCUYYAWUZFNLIY-JJKQSNDFSA-N
• XLogP: 5.70
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide?

The IUPAC name of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide (CID 23108237) is N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide.

What is the SMILES notation for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide?

The canonical SMILES for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide is Cc1csc(NC(=O)c2cccc(CN3CCC(O)CC3)c2)c1C(=O)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide?

The InChIKey is RCUYYAWUZFNLIY-JJKQSNDFSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c1-16-15-39-26(23(16)25(38)34-32-13-17-5-6-22(28)21(12-17)27(29,30)31)33-24(37)19-4-2-3-18(11-19)14-35-9-7-20(36)8-10-35/h2-6,11-13,15,20,36H,7-10,14H2,1H3,(H,33,37)(H,34,38)/b32-13+.

What are the key properties of N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide?

N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide has a molecular weight of 579.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 23108237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).