2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one

About 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one

2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one (PubChem CID 91009028) has the molecular formula C42H36F9N6O3+ and a molecular weight of 843.77 g/mol. Its IUPAC name is 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one.

Molecular Properties

Compound Name	2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one
PubChem CID	91009028
Molecular Formula	C42H36F9N6O3+
Molecular Weight	843.77 g/mol
Exact Mass	843.27
IUPAC Name	2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one
SMILES	CCC[N+]1(Cc2ccc(OC(F)(F)F)cc2)CCc2c(ccc(NCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)c2OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1=O
InChI	InChI=1S/C42H35F9N6O3/c1-2-18-57(23-25-3-13-32(14-4-25)60-42(49,50)51)19-17-33-34(39(57)58)15-16-35(52-20-28-21-53-55-36(28)26-5-9-30(10-6-26)40(43,44)45)38(33)59-24-29-22-54-56-37(29)27-7-11-31(12-8-27)41(46,47)48/h3-16,21-22H,2,17-20,23-24H2,1H3,(H2-,52,53,54,55,56,58)/p+1
InChIKey	JCSXANKLHKFJJW-UHFFFAOYSA-O
XLogP	10.72
TPSA	104.92 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one?

The IUPAC name of 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one (CID 91009028) is 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one.

What is the SMILES notation for 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one?

The canonical SMILES for 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one is CCC[N+]1(Cc2ccc(OC(F)(F)F)cc2)CCc2c(ccc(NCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)c2OCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1=O.

What is the InChIKey of 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one?

The InChIKey is JCSXANKLHKFJJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H35F9N6O3/c1-2-18-57(23-25-3-13-32(14-4-25)60-42(49,50)51)19-17-33-34(39(57)58)15-16-35(52-20-28-21-53-55-36(28)26-5-9-30(10-6-26)40(43,44)45)38(33)59-24-29-22-54-56-37(29)27-7-11-31(12-8-27)41(46,47)48/h3-16,21-22H,2,17-20,23-24H2,1H3,(H2-,52,53,54,55,56,58)/p+1.

What are the key properties of 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one?

2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one has a molecular weight of 843.77 g/mol, XLogP of 10.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-5-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methoxy]-6-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]-3,4-dihydroisoquinolin-2-ium-1-one is sourced from PubChem (CID 91009028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).