[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C25H25F6N4O6P — CID 164741305

About [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 164741305) has the molecular formula C25H25F6N4O6P and a molecular weight of 622.46 g/mol. Its IUPAC name is [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
• PubChem CID: 164741305
• Molecular Formula: C25H25F6N4O6P
• Molecular Weight: 622.46 g/mol
• Exact Mass: 622.14
• IUPAC Name: [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(Oc2cc(C(OP(=O)(N3CC3)N3CC3)C(F)(F)F)ccc2[N+](=O)[O-])cc1)N1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C25H25F6N4O6P/c26-24(27,28)18-7-9-32(10-8-18)23(36)16-1-4-19(5-2-16)40-21-15-17(3-6-20(21)35(37)38)22(25(29,30)31)41-42(39,33-11-12-33)34-13-14-34/h1-6,15,18,22H,7-14H2
• InChIKey: ZCEQYEQDQWMXTB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 105.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 164741305) is [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(c1ccc(Oc2cc(C(OP(=O)(N3CC3)N3CC3)C(F)(F)F)ccc2[N+](=O)[O-])cc1)N1CCC(C(F)(F)F)CC1.

What is the InChIKey of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

The InChIKey is ZCEQYEQDQWMXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N4O6P/c26-24(27,28)18-7-9-32(10-8-18)23(36)16-1-4-19(5-2-16)40-21-15-17(3-6-20(21)35(37)38)22(25(29,30)31)41-42(39,33-11-12-33)34-13-14-34/h1-6,15,18,22H,7-14H2.

What are the key properties of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?

[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 622.46 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 164741305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).