4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide

C27H34F3N5O4 — CID 70644771

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide

4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide (PubChem CID 70644771) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide.

Molecular Properties

• Compound Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide
• PubChem CID: 70644771
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide
• SMILES: COc1ccc(N2CCN(CCCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C27H34F3N5O4/c1-39-23-7-4-21(5-8-23)34-17-15-32(16-18-34)12-2-3-26(36)31-20-10-13-33(14-11-20)22-6-9-25(35(37)38)24(19-22)27(28,29)30/h4-9,19-20H,2-3,10-18H2,1H3,(H,31,36)
• InChIKey: DURZBTQVAVLSKU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 91.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?

The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide (CID 70644771) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide.

What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?

The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide is COc1ccc(N2CCN(CCCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?

The InChIKey is DURZBTQVAVLSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-39-23-7-4-21(5-8-23)34-17-15-32(16-18-34)12-2-3-26(36)31-20-10-13-33(14-11-20)22-6-9-25(35(37)38)24(19-22)27(28,29)30/h4-9,19-20H,2-3,10-18H2,1H3,(H,31,36).

What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide?

4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide has a molecular weight of 549.59 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide is sourced from PubChem (CID 70644771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).