[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone

C25H27F3N4O4S — CID 146752048

IUPAC[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
SMILESNc1cnc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2n1
InChIInChI=1S/C25H27F3N4O4S/c26-25(27,28)10-2-9-24(34)11-13-32(14-12-24)23(33)18-7-5-17(6-8-18)16-37(35,36)20-4-1-3-19-22(20)30-15-21(29)31-19/h1,3-8,15,34H,2,9-14,16H2,(H2,29,31)
InChIKeyRNMMSIJDLYJMIX-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.89
Rot. Bonds7

About [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone

[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone (PubChem CID 146752048) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
PubChem CID146752048
Molecular FormulaC25H27F3N4O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
SMILESNc1cnc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2n1
InChIInChI=1S/C25H27F3N4O4S/c26-25(27,28)10-2-9-24(34)11-13-32(14-12-24)23(33)18-7-5-17(6-8-18)16-37(35,36)20-4-1-3-19-22(20)30-15-21(29)31-19/h1,3-8,15,34H,2,9-14,16H2,(H2,29,31)
InChIKeyRNMMSIJDLYJMIX-UHFFFAOYSA-N
XLogP3.89
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
CID 147641708
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724
8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one
CID 148986020
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
[4-(cyclobutylmethyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 158218468
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone (CID 146752048) is [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone is Nc1cnc2c(S(=O)(=O)Cc3ccc(C(=O)N4CCC(O)(CCCC(F)(F)F)CC4)cc3)cccc2n1.
What is the InChIKey of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone?
The InChIKey is RNMMSIJDLYJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c26-25(27,28)10-2-9-24(34)11-13-32(14-12-24)23(33)18-7-5-17(6-8-18)16-37(35,36)20-4-1-3-19-22(20)30-15-21(29)31-19/h1,3-8,15,34H,2,9-14,16H2,(H2,29,31).
What are the key properties of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone?
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone has a molecular weight of 536.58 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146752048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).