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

C29H27ClF3N3O4S — CID 118323989

IUPAC6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3[nH]c(=O)cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C29H27ClF3N3O4S/c1-40-23-9-4-19(5-10-23)28(18-2-7-21(30)8-3-18)20-6-11-25-24(16-20)26(17-27(37)35-25)34-22-12-14-36(15-13-22)41(38,39)29(31,32)33/h2-11,16-17,22,28H,12-15H2,1H3,(H2,34,35,37)
InChIKeyMBICEAHDHQCQLB-UHFFFAOYSA-N
MW606.07 g/mol
LogP6.10
Rot. Bonds7

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

6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (PubChem CID 118323989) has the molecular formula C29H27ClF3N3O4S and a molecular weight of 606.07 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
PubChem CID118323989
Molecular FormulaC29H27ClF3N3O4S
Molecular Weight606.07 g/mol
Exact Mass605.14
IUPAC Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3[nH]c(=O)cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1
InChIInChI=1S/C29H27ClF3N3O4S/c1-40-23-9-4-19(5-10-23)28(18-2-7-21(30)8-3-18)20-6-11-25-24(16-20)26(17-27(37)35-25)34-22-12-14-36(15-13-22)41(38,39)29(31,32)33/h2-11,16-17,22,28H,12-15H2,1H3,(H2,34,35,37)
InChIKeyMBICEAHDHQCQLB-UHFFFAOYSA-N
XLogP6.10
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 56.10
H-Bond Donors ≤ 52
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-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (CID 118323989) is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is COc1ccc(C(c2ccc(Cl)cc2)c2ccc3[nH]c(=O)cc(NC4CCN(S(=O)(=O)C(F)(F)F)CC4)c3c2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The InChIKey is MBICEAHDHQCQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O4S/c1-40-23-9-4-19(5-10-23)28(18-2-7-21(30)8-3-18)20-6-11-25-24(16-20)26(17-27(37)35-25)34-22-12-14-36(15-13-22)41(38,39)29(31,32)33/h2-11,16-17,22,28H,12-15H2,1H3,(H2,34,35,37).
What are the key properties of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one has a molecular weight of 606.07 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 118323989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).