6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

C29H25BrCl2F3N3O3S — CID 118324035

IUPAC6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(Br)c2n1
InChIInChI=1S/C29H25BrCl2F3N3O3S/c1-41-26-16-25(36-22-10-12-38(13-11-22)42(39,40)29(33,34)35)23-14-19(15-24(30)28(23)37-26)27(17-2-6-20(31)7-3-17)18-4-8-21(32)9-5-18/h2-9,14-16,22,27H,10-13H2,1H3,(H,36,37)
InChIKeyZMJKWULWPVETRU-UHFFFAOYSA-N
MW703.41 g/mol
LogP8.22
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118324035) has the molecular formula C29H25BrCl2F3N3O3S and a molecular weight of 703.41 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID118324035
Molecular FormulaC29H25BrCl2F3N3O3S
Molecular Weight703.41 g/mol
Exact Mass701.01
IUPAC Name6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(Br)c2n1
InChIInChI=1S/C29H25BrCl2F3N3O3S/c1-41-26-16-25(36-22-10-12-38(13-11-22)42(39,40)29(33,34)35)23-14-19(15-24(30)28(23)37-26)27(17-2-6-20(31)7-3-17)18-4-8-21(32)9-5-18/h2-9,14-16,22,27H,10-13H2,1H3,(H,36,37)
InChIKeyZMJKWULWPVETRU-UHFFFAOYSA-N
XLogP8.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.41
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118324035) is 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc(Br)c2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is ZMJKWULWPVETRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrCl2F3N3O3S/c1-41-26-16-25(36-22-10-12-38(13-11-22)42(39,40)29(33,34)35)23-14-19(15-24(30)28(23)37-26)27(17-2-6-20(31)7-3-17)18-4-8-21(32)9-5-18/h2-9,14-16,22,27H,10-13H2,1H3,(H,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 703.41 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-8-bromo-2-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118324035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).