[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C30H28F3N3O4S — CID 59634898

IUPAC[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H28F3N3O4S/c1-40-26-18-23(9-10-24(26)20-41(38,39)27-6-2-4-22-5-3-13-34-28(22)27)29(37)36-16-14-35(15-17-36)19-21-7-11-25(12-8-21)30(31,32)33/h2-13,18H,14-17,19-20H2,1H3
InChIKeyFUPZRLJHTMASMK-UHFFFAOYSA-N
MW583.63 g/mol
LogP5.19
Rot. Bonds7

About [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 59634898) has the molecular formula C30H28F3N3O4S and a molecular weight of 583.63 g/mol. Its IUPAC name is [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID59634898
Molecular FormulaC30H28F3N3O4S
Molecular Weight583.63 g/mol
Exact Mass583.18
IUPAC Name[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C30H28F3N3O4S/c1-40-26-18-23(9-10-24(26)20-41(38,39)27-6-2-4-22-5-3-13-34-28(22)27)29(37)36-16-14-35(15-17-36)19-21-7-11-25(12-8-21)30(31,32)33/h2-13,18H,14-17,19-20H2,1H3
InChIKeyFUPZRLJHTMASMK-UHFFFAOYSA-N
XLogP5.19
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-Methylsulfonylazetidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118274033
N-[4-(4-Fluoro-2-methoxy-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethoxy-benzamide
CID 60196595
N-[4-[4-hydroxy-4-[3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418915
N-methyl-N-(2-methylsulfonylethyl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273334
(3-Methylsulfonylpyrrolidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273492
[6-[5-(Difluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone
CID 118273765
(1,1-Dioxo-1,4-thiazinan-4-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273816
(4-Methylsulfonylpiperidin-1-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273562
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273763
N-(4-methoxyphenyl)-N-quinolin-8-ylsulfonylbenzamide
CID 993440
N-benzyl-5-methoxy-2-(quinolin-8-ylsulfonylamino)benzamide
CID 172449166
N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-propoxyphenyl]quinoline-8-sulfonamide
CID 172466313

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 59634898) is [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is FUPZRLJHTMASMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O4S/c1-40-26-18-23(9-10-24(26)20-41(38,39)27-6-2-4-22-5-3-13-34-28(22)27)29(37)36-16-14-35(15-17-36)19-21-7-11-25(12-8-21)30(31,32)33/h2-13,18H,14-17,19-20H2,1H3.
What are the key properties of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 583.63 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59634898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).