(2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate

C27H31F3N2O4S — CID 87449832

About (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate

(2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate (PubChem CID 87449832) has the molecular formula C27H31F3N2O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate
• PubChem CID: 87449832
• Molecular Formula: C27H31F3N2O4S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.20
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate
• SMILES: CC1CCC(C(=O)N(CC2CCCNC2)c2cc(-c3ccccc3)sc2C(=O)OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C27H31F3N2O4S/c1-17-9-11-20(12-10-17)24(33)32(16-18-6-5-13-31-15-18)21-14-22(19-7-3-2-4-8-19)37-23(21)25(34)36-26(35)27(28,29)30/h2-4,7-8,14,17-18,20,31H,5-6,9-13,15-16H2,1H3
• InChIKey: WZWREKSEJJQZQX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate (CID 87449832) is (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate is CC1CCC(C(=O)N(CC2CCCNC2)c2cc(-c3ccccc3)sc2C(=O)OC(=O)C(F)(F)F)CC1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate?

The InChIKey is WZWREKSEJJQZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4S/c1-17-9-11-20(12-10-17)24(33)32(16-18-6-5-13-31-15-18)21-14-22(19-7-3-2-4-8-19)37-23(21)25(34)36-26(35)27(28,29)30/h2-4,7-8,14,17-18,20,31H,5-6,9-13,15-16H2,1H3.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate?

(2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 87449832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).