5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C30H28F6N4O3 — CID 5206586

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 5206586) has the molecular formula C30H28F6N4O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 5206586
• Molecular Formula: C30H28F6N4O3
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.21
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)NC2CC2)CC1
• InChI: InChI=1S/C30H28F6N4O3/c1-43-26-5-3-2-4-25(26)40-12-10-39(11-13-40)24-9-8-22(17-23(24)28(42)37-21-6-7-21)38-27(41)18-14-19(29(31,32)33)16-20(15-18)30(34,35)36/h2-5,8-9,14-17,21H,6-7,10-13H2,1H3,(H,37,42)(H,38,41)
• InChIKey: BTKKFHBQSLDYNA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 5206586) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C(=O)NC2CC2)CC1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is BTKKFHBQSLDYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O3/c1-43-26-5-3-2-4-25(26)40-12-10-39(11-13-40)24-9-8-22(17-23(24)28(42)37-21-6-7-21)38-27(41)18-14-19(29(31,32)33)16-20(15-18)30(34,35)36/h2-5,8-9,14-17,21H,6-7,10-13H2,1H3,(H,37,42)(H,38,41).

What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 606.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-cyclopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 5206586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).