4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C27H33F3N4O3 — CID 58577185

About 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58577185) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 58577185
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1ccc(N2CCC(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C27H33F3N4O3/c1-19-5-8-23(9-6-19)32-14-11-20(12-15-32)3-2-4-26(35)33-16-13-22(18-33)31-21-7-10-25(34(36)37)24(17-21)27(28,29)30/h5-10,17,20,22,31H,2-4,11-16,18H2,1H3/t22-/m1/s1
• InChIKey: DSRKTCGJQXYGLI-JOCHJYFZSA-N
• XLogP: 6.02
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 58577185) is 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is Cc1ccc(N2CCC(CCCC(=O)N3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

The InChIKey is DSRKTCGJQXYGLI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-19-5-8-23(9-6-19)32-14-11-20(12-15-32)3-2-4-26(35)33-16-13-22(18-33)31-21-7-10-25(34(36)37)24(17-21)27(28,29)30/h5-10,17,20,22,31H,2-4,11-16,18H2,1H3/t22-/m1/s1.

What are the key properties of 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?

4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 518.58 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-methylphenyl)piperidin-4-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58577185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).