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

C29H27F3N4O4S — CID 59635033

IUPAC[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F3N4O4S/c1-40-25-16-21(7-8-22(25)19-41(38,39)26-6-2-4-20-5-3-10-34-27(20)26)28(37)36-14-12-35(13-15-36)18-23-17-33-11-9-24(23)29(30,31)32/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyVXIWYXDUYXAIAM-UHFFFAOYSA-N
MW584.62 g/mol
LogP4.59
Rot. Bonds7

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

[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 59635033) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID59635033
Molecular FormulaC29H27F3N4O4S
Molecular Weight584.62 g/mol
Exact Mass584.17
IUPAC Name[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H27F3N4O4S/c1-40-25-16-21(7-8-22(25)19-41(38,39)26-6-2-4-20-5-3-10-34-27(20)26)28(37)36-14-12-35(13-15-36)18-23-17-33-11-9-24(23)29(30,31)32/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyVXIWYXDUYXAIAM-UHFFFAOYSA-N
XLogP4.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
[2-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634824
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
CID 157339023
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149221792
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
N-[4-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635075

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone (CID 59635033) is [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is VXIWYXDUYXAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c1-40-25-16-21(7-8-22(25)19-41(38,39)26-6-2-4-20-5-3-10-34-27(20)26)28(37)36-14-12-35(13-15-36)18-23-17-33-11-9-24(23)29(30,31)32/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone?
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 584.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59635033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).