5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide

C25H28F6N4O3 — CID 42661850

About 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide

5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide (PubChem CID 42661850) has the molecular formula C25H28F6N4O3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
• PubChem CID: 42661850
• Molecular Formula: C25H28F6N4O3
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.21
• IUPAC Name: 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCCC1
• InChI: InChI=1S/C25H28F6N4O3/c1-38-11-5-8-32-22(36)20-15-18(6-7-21(20)35-9-3-2-4-10-35)33-23(37)34-19-13-16(24(26,27)28)12-17(14-19)25(29,30)31/h6-7,12-15H,2-5,8-11H2,1H3,(H,32,36)(H2,33,34,37)
• InChIKey: ZSGQOYHKPFSJNF-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide?

The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide (CID 42661850) is 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide.

What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide?

The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide is COCCCNC(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N1CCCCC1.

What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide?

The InChIKey is ZSGQOYHKPFSJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N4O3/c1-38-11-5-8-32-22(36)20-15-18(6-7-21(20)35-9-3-2-4-10-35)33-23(37)34-19-13-16(24(26,27)28)12-17(14-19)25(29,30)31/h6-7,12-15H,2-5,8-11H2,1H3,(H,32,36)(H2,33,34,37).

What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide?

5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide has a molecular weight of 546.51 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 42661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).