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

C28H24Cl2F3N3O3S — CID 91844670

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C28H24Cl2F3N3O3S/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(37)35-24)34-22-11-13-36(14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27H,11-14H2,(H2,34,35,37)
InChIKeyNFALLRQTKNBMAC-UHFFFAOYSA-N
MW610.49 g/mol
LogP6.74
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (PubChem CID 91844670) has the molecular formula C28H24Cl2F3N3O3S and a molecular weight of 610.49 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
PubChem CID91844670
Molecular FormulaC28H24Cl2F3N3O3S
Molecular Weight610.49 g/mol
Exact Mass609.09
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C28H24Cl2F3N3O3S/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(37)35-24)34-22-11-13-36(14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27H,11-14H2,(H2,34,35,37)
InChIKeyNFALLRQTKNBMAC-UHFFFAOYSA-N
XLogP6.74
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one (CID 91844670) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is O=c1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
The InChIKey is NFALLRQTKNBMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O3S/c29-20-6-1-17(2-7-20)27(18-3-8-21(30)9-4-18)19-5-10-24-23(15-19)25(16-26(37)35-24)34-22-11-13-36(14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27H,11-14H2,(H2,34,35,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one has a molecular weight of 610.49 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 91844670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).