[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone

C28H24F3N3O2S — CID 146582506

IUPAC[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)(c3cccc(F)c3F)CC2)ccc1NSc1ccc(F)c2cccnc12
InChIInChI=1S/C28H24F3N3O2S/c1-17-16-18(7-9-23(17)33-37-24-10-8-21(29)19-4-3-13-32-26(19)24)27(35)34-14-11-28(36,12-15-34)20-5-2-6-22(30)25(20)31/h2-10,13,16,33,36H,11-12,14-15H2,1H3
InChIKeyAZQOMJVWNIGCQS-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.20
Rot. Bonds5

About [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone

[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone (PubChem CID 146582506) has the molecular formula C28H24F3N3O2S and a molecular weight of 523.58 g/mol. Its IUPAC name is [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone.

Molecular Properties

Compound Name[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone
PubChem CID146582506
Molecular FormulaC28H24F3N3O2S
Molecular Weight523.58 g/mol
Exact Mass523.15
IUPAC Name[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)(c3cccc(F)c3F)CC2)ccc1NSc1ccc(F)c2cccnc12
InChIInChI=1S/C28H24F3N3O2S/c1-17-16-18(7-9-23(17)33-37-24-10-8-21(29)19-4-3-13-32-26(19)24)27(35)34-14-11-28(36,12-15-34)20-5-2-6-22(30)25(20)31/h2-10,13,16,33,36H,11-12,14-15H2,1H3
InChIKeyAZQOMJVWNIGCQS-UHFFFAOYSA-N
XLogP6.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone?
The IUPAC name of [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone (CID 146582506) is [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone.
What is the SMILES notation for [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone?
The canonical SMILES for [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone is Cc1cc(C(=O)N2CCC(O)(c3cccc(F)c3F)CC2)ccc1NSc1ccc(F)c2cccnc12.
What is the InChIKey of [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone?
The InChIKey is AZQOMJVWNIGCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2S/c1-17-16-18(7-9-23(17)33-37-24-10-8-21(29)19-4-3-13-32-26(19)24)27(35)34-14-11-28(36,12-15-34)20-5-2-6-22(30)25(20)31/h2-10,13,16,33,36H,11-12,14-15H2,1H3.
What are the key properties of [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone?
[4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone has a molecular weight of 523.58 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(5-fluoroquinolin-8-yl)sulfanylamino]-3-methylphenyl]methanone is sourced from PubChem (CID 146582506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).