[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate

C29H20Cl2F6N2O5S2 — CID 118324108

IUPAC[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1)C(F)(F)F
InChIInChI=1S/C29H20Cl2F6N2O5S2/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)23(16-26(38-25)44-46(42,43)29(35,36)37)17-11-13-39(14-12-17)45(40,41)28(32,33)34/h1-11,15-16,27H,12-14H2
InChIKeyBSXKINLYQBSHKO-UHFFFAOYSA-N
MW725.52 g/mol
LogP7.89
Rot. Bonds7

About [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate

[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118324108) has the molecular formula C29H20Cl2F6N2O5S2 and a molecular weight of 725.52 g/mol. Its IUPAC name is [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate
PubChem CID118324108
Molecular FormulaC29H20Cl2F6N2O5S2
Molecular Weight725.52 g/mol
Exact Mass724.01
IUPAC Name[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1)C(F)(F)F
InChIInChI=1S/C29H20Cl2F6N2O5S2/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)23(16-26(38-25)44-46(42,43)29(35,36)37)17-11-13-39(14-12-17)45(40,41)28(32,33)34/h1-11,15-16,27H,12-14H2
InChIKeyBSXKINLYQBSHKO-UHFFFAOYSA-N
XLogP7.89
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.52
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate (CID 118324108) is [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(C2=CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1)C(F)(F)F.
What is the InChIKey of [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is BSXKINLYQBSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F6N2O5S2/c30-21-6-1-18(2-7-21)27(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)23(16-26(38-25)44-46(42,43)29(35,36)37)17-11-13-39(14-12-17)45(40,41)28(32,33)34/h1-11,15-16,27H,12-14H2.
What are the key properties of [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate?
[6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 725.52 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis(4-chlorophenyl)methyl]-4-[1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118324108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).