8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one

C25H24F3N3O5S — CID 148986020

IUPAC8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3c(=O)[nH]cnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C25H24F3N3O5S/c26-25(27,28)10-2-9-24(34)11-13-31(14-12-24)23(33)18-7-5-17(6-8-18)15-37(35,36)20-4-1-3-19-21(20)29-16-30-22(19)32/h1-9,16,34H,10-15H2,(H,29,30,32)/b9-2+
InChIKeyPWRLKQYGTLVHBN-XNWCZRBMSA-N
MW535.54 g/mol
LogP3.37
Rot. Bonds6

About 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one

8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one (PubChem CID 148986020) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one
PubChem CID148986020
Molecular FormulaC25H24F3N3O5S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3c(=O)[nH]cnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C25H24F3N3O5S/c26-25(27,28)10-2-9-24(34)11-13-31(14-12-24)23(33)18-7-5-17(6-8-18)15-37(35,36)20-4-1-3-19-21(20)29-16-30-22(19)32/h1-9,16,34H,10-15H2,(H,29,30,32)/b9-2+
InChIKeyPWRLKQYGTLVHBN-XNWCZRBMSA-N
XLogP3.37
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-(cyclobutylmethyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 158218468
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[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-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
[4-[(4-fluoronaphthalen-1-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 153169065
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one?
The IUPAC name of 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one (CID 148986020) is 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one is O=C(c1ccc(CS(=O)(=O)c2cccc3c(=O)[nH]cnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1.
What is the InChIKey of 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one?
The InChIKey is PWRLKQYGTLVHBN-XNWCZRBMSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c26-25(27,28)10-2-9-24(34)11-13-31(14-12-24)23(33)18-7-5-17(6-8-18)15-37(35,36)20-4-1-3-19-21(20)29-16-30-22(19)32/h1-9,16,34H,10-15H2,(H,29,30,32)/b9-2+.
What are the key properties of 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one?
8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one has a molecular weight of 535.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]methylsulfonyl]-3H-quinazolin-4-one is sourced from PubChem (CID 148986020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).