(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone

C29H27FN2O4S — CID 147462527

IUPAC(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C29H27FN2O4S/c30-25-17-24-7-4-8-26(27(24)31-19-25)37(35,36)20-22-9-11-23(12-10-22)28(33)32-15-13-29(34,14-16-32)18-21-5-2-1-3-6-21/h1-12,17,19,34H,13-16,18,20H2
InChIKeyFAEVYGHPSDWZHX-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.56
Rot. Bonds6

About (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone

(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone (PubChem CID 147462527) has the molecular formula C29H27FN2O4S and a molecular weight of 518.61 g/mol. Its IUPAC name is (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
PubChem CID147462527
Molecular FormulaC29H27FN2O4S
Molecular Weight518.61 g/mol
Exact Mass518.17
IUPAC Name(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1
InChIInChI=1S/C29H27FN2O4S/c30-25-17-24-7-4-8-26(27(24)31-19-25)37(35,36)20-22-9-11-23(12-10-22)28(33)32-15-13-29(34,14-16-32)18-21-5-2-1-3-6-21/h1-12,17,19,34H,13-16,18,20H2
InChIKeyFAEVYGHPSDWZHX-UHFFFAOYSA-N
XLogP4.56
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-[(4-fluoronaphthalen-1-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 153169065
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
CID 147641708
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-fluoroquinolin-5-yl)sulfonylmethyl]phenyl]methanone
CID 152867731
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
CID 149485819
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone?
The IUPAC name of (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone (CID 147462527) is (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone.
What is the SMILES notation for (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone?
The canonical SMILES for (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cc(F)cnc23)cc1)N1CCC(O)(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone?
The InChIKey is FAEVYGHPSDWZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c30-25-17-24-7-4-8-26(27(24)31-19-25)37(35,36)20-22-9-11-23(12-10-22)28(33)32-15-13-29(34,14-16-32)18-21-5-2-1-3-6-21/h1-12,17,19,34H,13-16,18,20H2.
What are the key properties of (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone?
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone has a molecular weight of 518.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone is sourced from PubChem (CID 147462527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).