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

C29H26Cl2F3N3O3S — CID 118323987

IUPAC6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C29H26Cl2F3N3O3S/c1-40-26-17-20(27(18-2-6-21(30)7-3-18)19-4-8-22(31)9-5-19)16-24-25(10-13-35-28(24)26)36-23-11-14-37(15-12-23)41(38,39)29(32,33)34/h2-10,13,16-17,23,27H,11-12,14-15H2,1H3,(H,35,36)
InChIKeyYNUIAJKNNXIMEQ-UHFFFAOYSA-N
MW624.51 g/mol
LogP7.46
Rot. Bonds7

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

6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118323987) has the molecular formula C29H26Cl2F3N3O3S and a molecular weight of 624.51 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID118323987
Molecular FormulaC29H26Cl2F3N3O3S
Molecular Weight624.51 g/mol
Exact Mass623.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12
InChIInChI=1S/C29H26Cl2F3N3O3S/c1-40-26-17-20(27(18-2-6-21(30)7-3-18)19-4-8-22(31)9-5-19)16-24-25(10-13-35-28(24)26)36-23-11-14-37(15-12-23)41(38,39)29(32,33)34/h2-10,13,16-17,23,27H,11-12,14-15H2,1H3,(H,35,36)
InChIKeyYNUIAJKNNXIMEQ-UHFFFAOYSA-N
XLogP7.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.51
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118323987) is 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is YNUIAJKNNXIMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O3S/c1-40-26-17-20(27(18-2-6-21(30)7-3-18)19-4-8-22(31)9-5-19)16-24-25(10-13-35-28(24)26)36-23-11-14-37(15-12-23)41(38,39)29(32,33)34/h2-10,13,16-17,23,27H,11-12,14-15H2,1H3,(H,35,36).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-8-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 624.51 g/mol, XLogP of 7.46, 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-methoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).