[4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium

C27H31F6N2O5+ — CID 21063206

About [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium

[4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium (PubChem CID 21063206) has the molecular formula C27H31F6N2O5+ and a molecular weight of 577.54 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium.

Molecular Properties

• Compound Name: [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium
• PubChem CID: 21063206
• Molecular Formula: C27H31F6N2O5+
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.21
• IUPAC Name: [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium
• SMILES: COC(=O)C(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1[N+](C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30F6N2O5/c1-25(2,3)40-24(38)34-20(23(37)39-7)13-16-10-15(8-9-21(16)35(4,5)6)22(36)17-11-18(26(28,29)30)14-19(12-17)27(31,32)33/h8-12,14,20H,13H2,1-7H3/p+1
• InChIKey: XZOVCGXSILMHFO-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium?

The IUPAC name of [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium (CID 21063206) is [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium.

What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium?

The canonical SMILES for [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium is COC(=O)C(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1[N+](C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium?

The InChIKey is XZOVCGXSILMHFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30F6N2O5/c1-25(2,3)40-24(38)34-20(23(37)39-7)13-16-10-15(8-9-21(16)35(4,5)6)22(36)17-11-18(26(28,29)30)14-19(12-17)27(31,32)33/h8-12,14,20H,13H2,1-7H3/p+1.

What are the key properties of [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium?

[4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium has a molecular weight of 577.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium is sourced from PubChem (CID 21063206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).