2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

C24H20ClF9N2O3 — CID 174431576

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (PubChem CID 174431576) has the molecular formula C24H20ClF9N2O3 and a molecular weight of 590.87 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

Molecular Properties

• Compound Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• PubChem CID: 174431576
• Molecular Formula: C24H20ClF9N2O3
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.10
• IUPAC Name: 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
• SMILES: CC(COC=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)Cl)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C24H20ClF9N2O3/c1-13(11-39-12-37)35-5-4-20(18-9-15(22(26,27)28)2-3-19(18)35)36(21(25)38)10-14-6-16(23(29,30)31)8-17(7-14)24(32,33)34/h2-3,6-9,12-13,20H,4-5,10-11H2,1H3
• InChIKey: XGZYRXGQDKYVNM-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (CID 174431576) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is CC(COC=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)Cl)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

The InChIKey is XGZYRXGQDKYVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF9N2O3/c1-13(11-39-12-37)35-5-4-20(18-9-15(22(26,27)28)2-3-19(18)35)36(21(25)38)10-14-6-16(23(29,30)31)8-17(7-14)24(32,33)34/h2-3,6-9,12-13,20H,4-5,10-11H2,1H3.

What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate has a molecular weight of 590.87 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbonochloridoylamino]-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is sourced from PubChem (CID 174431576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).