N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide

C28H24Cl2F3N3O3S — CID 126622778

IUPACN-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide
SMILESO=c1cc(N(C2CCNCC2)S(=O)(=O)C(F)(F)F)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)36(22-11-13-34-14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27,34H,11-14H2,(H,35,37)
InChIKeyOVPRVLZBWOWHTB-UHFFFAOYSA-N
MW610.49 g/mol
LogP6.42
Rot. Bonds6

About N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide

N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide (PubChem CID 126622778) has the molecular formula C28H24Cl2F3N3O3S and a molecular weight of 610.49 g/mol. Its IUPAC name is N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide
PubChem CID126622778
Molecular FormulaC28H24Cl2F3N3O3S
Molecular Weight610.49 g/mol
Exact Mass609.09
IUPAC NameN-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide
SMILESO=c1cc(N(C2CCNCC2)S(=O)(=O)C(F)(F)F)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)36(22-11-13-34-14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27,34H,11-14H2,(H,35,37)
InChIKeyOVPRVLZBWOWHTB-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
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 N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide (CID 126622778) is N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide is O=c1cc(N(C2CCNCC2)S(=O)(=O)C(F)(F)F)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is OVPRVLZBWOWHTB-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)36(22-11-13-34-14-12-22)40(38,39)28(31,32)33/h1-10,15-16,22,27,34H,11-14H2,(H,35,37).
What are the key properties of N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide?
N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 610.49 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 126622778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).