4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide

C22H25F3N6O3 — CID 45352864

About 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide (PubChem CID 45352864) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
• PubChem CID: 45352864
• Molecular Formula: C22H25F3N6O3
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
• SMILES: O=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C22H25F3N6O3/c23-22(24,25)17-4-5-18(19(13-17)31(33)34)28-9-11-30(12-10-28)21(32)27-15-16-3-6-20(26-14-16)29-7-1-2-8-29/h3-6,13-14H,1-2,7-12,15H2,(H,27,32)
• InChIKey: NEZFBZQGWXLSRP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 94.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide (CID 45352864) is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?

The InChIKey is NEZFBZQGWXLSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c23-22(24,25)17-4-5-18(19(13-17)31(33)34)28-9-11-30(12-10-28)21(32)27-15-16-3-6-20(26-14-16)29-7-1-2-8-29/h3-6,13-14H,1-2,7-12,15H2,(H,27,32).

What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).