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

C31H30Cl2F3N3O4S — CID 118324131

IUPAC6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H30Cl2F3N3O4S/c1-42-16-17-43-29-19-28(37-25-12-14-39(15-13-25)44(40,41)31(34,35)36)26-18-22(6-11-27(26)38-29)30(20-2-7-23(32)8-3-20)21-4-9-24(33)10-5-21/h2-11,18-19,25,30H,12-17H2,1H3,(H,37,38)
InChIKeyHNJYDJYOCZGCSR-UHFFFAOYSA-N
MW668.57 g/mol
LogP7.47
Rot. Bonds10

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

6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118324131) has the molecular formula C31H30Cl2F3N3O4S and a molecular weight of 668.57 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID118324131
Molecular FormulaC31H30Cl2F3N3O4S
Molecular Weight668.57 g/mol
Exact Mass667.13
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H30Cl2F3N3O4S/c1-42-16-17-43-29-19-28(37-25-12-14-39(15-13-25)44(40,41)31(34,35)36)26-18-22(6-11-27(26)38-29)30(20-2-7-23(32)8-3-20)21-4-9-24(33)10-5-21/h2-11,18-19,25,30H,12-17H2,1H3,(H,37,38)
InChIKeyHNJYDJYOCZGCSR-UHFFFAOYSA-N
XLogP7.47
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.57
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118324131) is 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is HNJYDJYOCZGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F3N3O4S/c1-42-16-17-43-29-19-28(37-25-12-14-39(15-13-25)44(40,41)31(34,35)36)26-18-22(6-11-27(26)38-29)30(20-2-7-23(32)8-3-20)21-4-9-24(33)10-5-21/h2-11,18-19,25,30H,12-17H2,1H3,(H,37,38).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 668.57 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-(2-methoxyethoxy)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118324131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).