6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one

C29H26Cl2F3N3O3S — CID 118324059

IUPAC6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one
SMILESCn1c(=O)cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C29H26Cl2F3N3O3S/c1-36-26-11-6-20(28(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19)16-24(26)25(17-27(36)38)35-23-12-14-37(15-13-23)41(39,40)29(32,33)34/h2-11,16-17,23,28,35H,12-15H2,1H3
InChIKeyMIVBNSWKIKESQP-UHFFFAOYSA-N
MW624.51 g/mol
LogP6.75
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one

6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one (PubChem CID 118324059) has the molecular formula C29H26Cl2F3N3O3S and a molecular weight of 624.51 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one
PubChem CID118324059
Molecular FormulaC29H26Cl2F3N3O3S
Molecular Weight624.51 g/mol
Exact Mass623.10
IUPAC Name6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one
SMILESCn1c(=O)cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C29H26Cl2F3N3O3S/c1-36-26-11-6-20(28(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19)16-24(26)25(17-27(36)38)35-23-12-14-37(15-13-23)41(39,40)29(32,33)34/h2-11,16-17,23,28,35H,12-15H2,1H3
InChIKeyMIVBNSWKIKESQP-UHFFFAOYSA-N
XLogP6.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.51
LogP ≤ 56.75
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]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one (CID 118324059) is 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one is Cn1c(=O)cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one?
The InChIKey is MIVBNSWKIKESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O3S/c1-36-26-11-6-20(28(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19)16-24(26)25(17-27(36)38)35-23-12-14-37(15-13-23)41(39,40)29(32,33)34/h2-11,16-17,23,28,35H,12-15H2,1H3.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one?
6-[bis(4-chlorophenyl)methyl]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one has a molecular weight of 624.51 g/mol, XLogP of 6.75, 6 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]-1-methyl-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-one is sourced from PubChem (CID 118324059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).