[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C25H25F2N3O2S — CID 146582572

IUPAC[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1
InChIInChI=1S/C25H25F2N3O2S/c26-25(27)16-19(25)15-24(32)10-13-30(14-11-24)23(31)18-6-8-20(9-7-18)29-33-21-5-1-3-17-4-2-12-28-22(17)21/h1-9,12,19,29,32H,10-11,13-16H2
InChIKeyVCYLHBFULWNZQB-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.37
Rot. Bonds6

About [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 146582572) has the molecular formula C25H25F2N3O2S and a molecular weight of 469.56 g/mol. Its IUPAC name is [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID146582572
Molecular FormulaC25H25F2N3O2S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1
InChIInChI=1S/C25H25F2N3O2S/c26-25(27)16-19(25)15-24(32)10-13-30(14-11-24)23(31)18-6-8-20(9-7-18)29-33-21-5-1-3-17-4-2-12-28-22(17)21/h1-9,12,19,29,32H,10-11,13-16H2
InChIKeyVCYLHBFULWNZQB-UHFFFAOYSA-N
XLogP5.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.37
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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Related Compounds

[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-(4,4-difluorobutyl)-4-hydroxypiperidin-1-yl]-[4-(quinoxalin-5-ylsulfanylamino)phenyl]methanone
CID 146582631
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
1-prop-2-enyl-3-[1-[4-(quinolin-8-ylsulfanylamino)benzoyl]azetidin-3-yl]urea
CID 123360943
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidin-1-yl]methanone
CID 178004074
[4-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-4-hydroxypiperidin-1-yl]-[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]methanone
CID 144700060

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 146582572) is [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCC(O)(CC2CC2(F)F)CC1.
What is the InChIKey of [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is VCYLHBFULWNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2S/c26-25(27)16-19(25)15-24(32)10-13-30(14-11-24)23(31)18-6-8-20(9-7-18)29-33-21-5-1-3-17-4-2-12-28-22(17)21/h1-9,12,19,29,32H,10-11,13-16H2.
What are the key properties of [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 469.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 146582572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).